1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide

C31H40Cl2F2N4O2 — CID 122450291

About 1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide

1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 122450291) has the molecular formula C31H40Cl2F2N4O2 and a molecular weight of 609.59 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
• PubChem CID: 122450291
• Molecular Formula: C31H40Cl2F2N4O2
• Molecular Weight: 609.59 g/mol
• Exact Mass: 608.25
• IUPAC Name: 1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
• SMILES: CN(C)C(=O)C1(N2CCCCC2)CCN(CC[C@H](CN(C)C(=O)c2ccc(F)c(F)c2)c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C31H40Cl2F2N4O2/c1-36(2)30(41)31(39-14-5-4-6-15-39)12-17-38(18-13-31)16-11-24(22-7-9-25(32)26(33)19-22)21-37(3)29(40)23-8-10-27(34)28(35)20-23/h7-10,19-20,24H,4-6,11-18,21H2,1-3H3/t24-/m1/s1
• InChIKey: PZRSKQUTNSUOBV-XMMPIXPASA-N
• XLogP: 5.93
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.59
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?

The IUPAC name of 1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide (CID 122450291) is 1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?

The canonical SMILES for 1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide is CN(C)C(=O)C1(N2CCCCC2)CCN(CC[C@H](CN(C)C(=O)c2ccc(F)c(F)c2)c2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of 1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?

The InChIKey is PZRSKQUTNSUOBV-XMMPIXPASA-N. The full InChI is InChI=1S/C31H40Cl2F2N4O2/c1-36(2)30(41)31(39-14-5-4-6-15-39)12-17-38(18-13-31)16-11-24(22-7-9-25(32)26(33)19-22)21-37(3)29(40)23-8-10-27(34)28(35)20-23/h7-10,19-20,24H,4-6,11-18,21H2,1-3H3/t24-/m1/s1.

What are the key properties of 1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide?

1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 609.59 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorobenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 122450291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).