5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

C30H34ClF2N5O — CID 143279812

About 5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 143279812) has the molecular formula C30H34ClF2N5O and a molecular weight of 554.09 g/mol. Its IUPAC name is 5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 143279812
• Molecular Formula: C30H34ClF2N5O
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.24
• IUPAC Name: 5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)c(F)c5)cc4Cl)CC3)CC2)cc1
• InChI: InChI=1S/C30H34ClF2N5O/c1-21-2-4-22(5-3-21)20-36-10-8-25(9-11-36)37-12-14-38(15-13-37)29-26(31)17-24(19-34-29)30(39)35-18-23-6-7-27(32)28(33)16-23/h2-7,16-17,19,25H,8-15,18,20H2,1H3,(H,35,39)
• InChIKey: ISXAQLDAVBTYAI-UHFFFAOYSA-N
• XLogP: 5.04
• 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	554.09
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 143279812) is 5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)c(F)c5)cc4Cl)CC3)CC2)cc1.

What is the InChIKey of 5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is ISXAQLDAVBTYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF2N5O/c1-21-2-4-22(5-3-21)20-36-10-8-25(9-11-36)37-12-14-38(15-13-37)29-26(31)17-24(19-34-29)30(39)35-18-23-6-7-27(32)28(33)16-23/h2-7,16-17,19,25H,8-15,18,20H2,1H3,(H,35,39).

What are the key properties of 5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 554.09 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 143279812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).