N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide

C33H38Cl2FN3O2S — CID 18538515

About N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide (PubChem CID 18538515) has the molecular formula C33H38Cl2FN3O2S and a molecular weight of 630.66 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
• PubChem CID: 18538515
• Molecular Formula: C33H38Cl2FN3O2S
• Molecular Weight: 630.66 g/mol
• Exact Mass: 629.20
• IUPAC Name: N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
• SMILES: O=C(Cc1cccs1)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C33H38Cl2FN3O2S/c34-30-9-8-28(22-31(30)35)39(33(41)26-12-18-38(19-13-26)32(40)23-29-3-1-20-42-29)15-2-14-37-16-10-25(11-17-37)21-24-4-6-27(36)7-5-24/h1,3-9,20,22,25-26H,2,10-19,21,23H2
• InChIKey: WYFLHGTUFDVTPL-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide?

The IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide (CID 18538515) is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide.

What is the SMILES notation for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide is O=C(Cc1cccs1)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide?

The InChIKey is WYFLHGTUFDVTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2FN3O2S/c34-30-9-8-28(22-31(30)35)39(33(41)26-12-18-38(19-13-26)32(40)23-29-3-1-20-42-29)15-2-14-37-16-10-25(11-17-37)21-24-4-6-27(36)7-5-24/h1,3-9,20,22,25-26H,2,10-19,21,23H2.

What are the key properties of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide?

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide has a molecular weight of 630.66 g/mol, XLogP of 7.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide is sourced from PubChem (CID 18538515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).