(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide

C34H38F3N3O2 — CID 46830716

About (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 46830716) has the molecular formula C34H38F3N3O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
• PubChem CID: 46830716
• Molecular Formula: C34H38F3N3O2
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.29
• IUPAC Name: (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
• SMILES: Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1C(C)(F)F
• InChI: InChI=1S/C34H38F3N3O2/c1-21-13-16-26(20-28(21)34(3,36)37)39-32(41)27-11-7-19-40(33(42)30-22(2)8-6-12-29(30)35)31(27)23-14-17-25(18-15-23)38-24-9-4-5-10-24/h6,8,12-18,20,24,27,31,38H,4-5,7,9-11,19H2,1-3H3,(H,39,41)/t27-,31?/m0/s1
• InChIKey: HYABNBVHWVTPFX-LMUZMDBKSA-N
• XLogP: 8.14
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

The IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide (CID 46830716) is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide.

What is the SMILES notation for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

The canonical SMILES for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1C(C)(F)F.

What is the InChIKey of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

The InChIKey is HYABNBVHWVTPFX-LMUZMDBKSA-N. The full InChI is InChI=1S/C34H38F3N3O2/c1-21-13-16-26(20-28(21)34(3,36)37)39-32(41)27-11-7-19-40(33(42)30-22(2)8-6-12-29(30)35)31(27)23-14-17-25(18-15-23)38-24-9-4-5-10-24/h6,8,12-18,20,24,27,31,38H,4-5,7,9-11,19H2,1-3H3,(H,39,41)/t27-,31?/m0/s1.

What are the key properties of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 8.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 46830716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).