6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyridine-3-carboxamide

C31H37ClFN5O — CID 143279777

About 6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyridine-3-carboxamide

6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyridine-3-carboxamide (PubChem CID 143279777) has the molecular formula C31H37ClFN5O and a molecular weight of 550.12 g/mol. Its IUPAC name is 6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyridine-3-carboxamide
• PubChem CID: 143279777
• Molecular Formula: C31H37ClFN5O
• Molecular Weight: 550.12 g/mol
• Exact Mass: 549.27
• IUPAC Name: 6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyridine-3-carboxamide
• SMILES: Cc1cc(CNC(=O)c2cnc(N3CCN(C4CCN(Cc5ccc(Cl)cc5)CC4)CC3)c(C)c2)ccc1F
• InChI: InChI=1S/C31H37ClFN5O/c1-22-17-25(5-8-29(22)33)19-35-31(39)26-18-23(2)30(34-20-26)38-15-13-37(14-16-38)28-9-11-36(12-10-28)21-24-3-6-27(32)7-4-24/h3-8,17-18,20,28H,9-16,19,21H2,1-2H3,(H,35,39)
• InChIKey: HUTKEVIPRQHQFI-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.12
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyridine-3-carboxamide?

The IUPAC name of 6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyridine-3-carboxamide (CID 143279777) is 6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyridine-3-carboxamide?

The canonical SMILES for 6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyridine-3-carboxamide is Cc1cc(CNC(=O)c2cnc(N3CCN(C4CCN(Cc5ccc(Cl)cc5)CC4)CC3)c(C)c2)ccc1F.

What is the InChIKey of 6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyridine-3-carboxamide?

The InChIKey is HUTKEVIPRQHQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN5O/c1-22-17-25(5-8-29(22)33)19-35-31(39)26-18-23(2)30(34-20-26)38-15-13-37(14-16-38)28-9-11-36(12-10-28)21-24-3-6-27(32)7-4-24/h3-8,17-18,20,28H,9-16,19,21H2,1-2H3,(H,35,39).

What are the key properties of 6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyridine-3-carboxamide?

6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyridine-3-carboxamide has a molecular weight of 550.12 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 143279777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).