(2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide

C35H41FN4O2 — CID 126604008

About (2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide

(2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide (PubChem CID 126604008) has the molecular formula C35H41FN4O2 and a molecular weight of 568.74 g/mol. Its IUPAC name is (2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
• PubChem CID: 126604008
• Molecular Formula: C35H41FN4O2
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.32
• IUPAC Name: (2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
• SMILES: Cc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(N3CCCC3)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
• InChI: InChI=1S/C35H41FN4O2/c1-24-9-6-15-31(36)32(24)35(42)40-22-8-14-30(33(40)25-16-18-27(19-17-25)37-26-10-2-3-11-26)34(41)38-28-12-7-13-29(23-28)39-20-4-5-21-39/h6-7,9,12-13,15-19,23,26,30,33,37H,2-5,8,10-11,14,20-22H2,1H3,(H,38,41)/t30?,33-/m0/s1
• InChIKey: HRWNCMSWPDOMTC-OQGPVULJSA-N
• XLogP: 7.32
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide (CID 126604008) is (2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide.

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

The canonical SMILES for (2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide is Cc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2cccc(N3CCCC3)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.

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

The InChIKey is HRWNCMSWPDOMTC-OQGPVULJSA-N. The full InChI is InChI=1S/C35H41FN4O2/c1-24-9-6-15-31(36)32(24)35(42)40-22-8-14-30(33(40)25-16-18-27(19-17-25)37-26-10-2-3-11-26)34(41)38-28-12-7-13-29(23-28)39-20-4-5-21-39/h6-7,9,12-13,15-19,23,26,30,33,37H,2-5,8,10-11,14,20-22H2,1H3,(H,38,41)/t30?,33-/m0/s1.

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

(2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide has a molecular weight of 568.74 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 126604008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).