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

C32H36Cl2FN5O2 — CID 18538900

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

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide (PubChem CID 18538900) has the molecular formula C32H36Cl2FN5O2 and a molecular weight of 612.58 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide
• PubChem CID: 18538900
• Molecular Formula: C32H36Cl2FN5O2
• Molecular Weight: 612.58 g/mol
• Exact Mass: 611.22
• IUPAC Name: N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide
• SMILES: O=C(c1cnccn1)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C32H36Cl2FN5O2/c33-28-7-6-27(21-29(28)34)40(31(41)25-10-18-39(19-11-25)32(42)30-22-36-12-13-37-30)15-1-14-38-16-8-24(9-17-38)20-23-2-4-26(35)5-3-23/h2-7,12-13,21-22,24-25H,1,8-11,14-20H2
• InChIKey: WURVQSCVVWWQKA-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.58
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide (CID 18538900) is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide.

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

The canonical SMILES for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide is O=C(c1cnccn1)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-(pyrazine-2-carbonyl)piperidine-4-carboxamide?

The InChIKey is WURVQSCVVWWQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2FN5O2/c33-28-7-6-27(21-29(28)34)40(31(41)25-10-18-39(19-11-25)32(42)30-22-36-12-13-37-30)15-1-14-38-16-8-24(9-17-38)20-23-2-4-26(35)5-3-23/h2-7,12-13,21-22,24-25H,1,8-11,14-20H2.

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

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 612.58 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-(pyrazine-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 18538900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).