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

C37H45FN4O2 — CID 130231869

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

(2R)-2-[4-(cyclopentylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 130231869) has the molecular formula C37H45FN4O2 and a molecular weight of 596.79 g/mol. Its IUPAC name is (2R)-2-[4-(cyclopentylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R)-2-[4-(cyclopentylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
• PubChem CID: 130231869
• Molecular Formula: C37H45FN4O2
• Molecular Weight: 596.79 g/mol
• Exact Mass: 596.35
• IUPAC Name: (2R)-2-[4-(cyclopentylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
• SMILES: CCc1ccc(NC(=O)C2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1N1CCCC1
• InChI: InChI=1S/C37H45FN4O2/c1-3-26-15-20-30(24-33(26)41-21-6-7-22-41)40-36(43)31-13-9-23-42(37(44)34-25(2)10-8-14-32(34)38)35(31)27-16-18-29(19-17-27)39-28-11-4-5-12-28/h8,10,14-20,24,28,31,35,39H,3-7,9,11-13,21-23H2,1-2H3,(H,40,43)
• InChIKey: VZVUHDGNJGFFIC-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.79
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[4-(cyclopentylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide (CID 130231869) is (2R)-2-[4-(cyclopentylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide.

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

The canonical SMILES for (2R)-2-[4-(cyclopentylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide is CCc1ccc(NC(=O)C2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1N1CCCC1.

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

The InChIKey is VZVUHDGNJGFFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN4O2/c1-3-26-15-20-30(24-33(26)41-21-6-7-22-41)40-36(43)31-13-9-23-42(37(44)34-25(2)10-8-14-32(34)38)35(31)27-16-18-29(19-17-27)39-28-11-4-5-12-28/h8,10,14-20,24,28,31,35,39H,3-7,9,11-13,21-23H2,1-2H3,(H,40,43).

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

(2R)-2-[4-(cyclopentylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 596.79 g/mol, XLogP of 7.88, 8 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]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 130231869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).