(3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide

C30H36F7N3O — CID 11180806

About (3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide

(3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide (PubChem CID 11180806) has the molecular formula C30H36F7N3O and a molecular weight of 587.62 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
• PubChem CID: 11180806
• Molecular Formula: C30H36F7N3O
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.27
• IUPAC Name: (3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
• SMILES: Cc1cc(F)ccc1C1[C@@H](N(C)C2CCCCC2)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H36F7N3O/c1-18-14-23(31)10-11-25(18)27-26(39(4)24-8-6-5-7-9-24)12-13-40(27)28(41)38(3)19(2)20-15-21(29(32,33)34)17-22(16-20)30(35,36)37/h10-11,14-17,19,24,26-27H,5-9,12-13H2,1-4H3/t19-,26-,27?/m0/s1
• InChIKey: NZHIJANJEREKOG-RZUYQHNOSA-N
• XLogP: 8.36
• TPSA: 26.79 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide (CID 11180806) is (3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide is Cc1cc(F)ccc1C1[C@@H](N(C)C2CCCCC2)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide?

The InChIKey is NZHIJANJEREKOG-RZUYQHNOSA-N. The full InChI is InChI=1S/C30H36F7N3O/c1-18-14-23(31)10-11-25(18)27-26(39(4)24-8-6-5-7-9-24)12-13-40(27)28(41)38(3)19(2)20-15-21(29(32,33)34)17-22(16-20)30(35,36)37/h10-11,14-17,19,24,26-27H,5-9,12-13H2,1-4H3/t19-,26-,27?/m0/s1.

What are the key properties of (3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide?

(3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide has a molecular weight of 587.62 g/mol, XLogP of 8.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 11180806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).