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

C32H37ClFN3O — CID 146520006

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

(2R,3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(2-fluoro-6-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 146520006) has the molecular formula C32H37ClFN3O and a molecular weight of 534.12 g/mol. Its IUPAC name is (2R,3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(2-fluoro-6-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(2-fluoro-6-methylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 146520006
• Molecular Formula: C32H37ClFN3O
• Molecular Weight: 534.12 g/mol
• Exact Mass: 533.26
• IUPAC Name: (2R,3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(2-fluoro-6-methylphenyl)methyl]piperidine-3-carboxamide
• SMILES: Cc1ccc(NC(=O)[C@H]2CCCN(Cc3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1Cl
• InChI: InChI=1S/C32H37ClFN3O/c1-21-7-5-11-30(34)28(21)20-37-18-6-10-27(32(38)36-26-15-12-22(2)29(33)19-26)31(37)23-13-16-25(17-14-23)35-24-8-3-4-9-24/h5,7,11-17,19,24,27,31,35H,3-4,6,8-10,18,20H2,1-2H3,(H,36,38)/t27-,31?/m0/s1
• InChIKey: FHQRKFRKJCZDAI-LMUZMDBKSA-N
• XLogP: 8.04
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.12
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(2-fluoro-6-methylphenyl)methyl]piperidine-3-carboxamide (CID 146520006) is (2R,3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(2-fluoro-6-methylphenyl)methyl]piperidine-3-carboxamide.

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

The canonical SMILES for (2R,3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(2-fluoro-6-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(Cc3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1Cl.

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

The InChIKey is FHQRKFRKJCZDAI-LMUZMDBKSA-N. The full InChI is InChI=1S/C32H37ClFN3O/c1-21-7-5-11-30(34)28(21)20-37-18-6-10-27(32(38)36-26-15-12-22(2)29(33)19-26)31(37)23-13-16-25(17-14-23)35-24-8-3-4-9-24/h5,7,11-17,19,24,27,31,35H,3-4,6,8-10,18,20H2,1-2H3,(H,36,38)/t27-,31?/m0/s1.

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

(2R,3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(2-fluoro-6-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 534.12 g/mol, XLogP of 8.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(2-fluoro-6-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 146520006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).