| SpectraBase Compound ID | 1GfYM3gQJGV |
|---|---|
| InChI | InChI=1S/C25H27F2N3O3/c1-16-6-2-3-7-19(16)24(32)30-13-5-9-22(30)25(33)29-12-4-8-21(29)23(31)28-15-17-10-11-18(26)14-20(17)27/h2-3,6-7,10-11,14,21-22H,4-5,8-9,12-13,15H2,1H3,(H,28,31)/t21-,22-/m0/s1 |
| InChIKey | BHEXUJBNUHDXIO-VXKWHMMOSA-N |
| Mol Weight | 455.51 g/mol |
| Molecular Formula | C25H27F2N3O3 |
| Exact Mass | 455.202048 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4ebIYgngq4a |
|---|---|
| Name | (S)-N-(2,4-Difluorobenzyl)-1-((2-methylbenzoyl)-L-prolyl)pyrrolidine-2-carboxamide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 455.202048064 u |
| Formula | C25H27F2N3O3 |
| InChI | InChI=1S/C25H27F2N3O3/c1-16-6-2-3-7-19(16)24(32)30-13-5-9-22(30)25(33)29-12-4-8-21(29)23(31)28-15-17-10-11-18(26)14-20(17)27/h2-3,6-7,10-11,14,21-22H,4-5,8-9,12-13,15H2,1H3,(H,28,31)/t21-,22-/m0/s1 |
| InChIKey | BHEXUJBNUHDXIO-VXKWHMMOSA-N |
| Molecular Weight | 455.506 g/mol |
| SMILES | [C@]1(N(CCC1)C([C@]1(N(CCC1)C(C1=C(C=CC=C1)C)=O)[H])=O)(C(=O)NCC1=C(C=C(C=C1)F)F)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.88218 |