N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

C29H31BrCl3N5O — CID 11571036

About N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 11571036) has the molecular formula C29H31BrCl3N5O and a molecular weight of 651.86 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 11571036
• Molecular Formula: C29H31BrCl3N5O
• Molecular Weight: 651.86 g/mol
• Exact Mass: 649.08
• IUPAC Name: N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: O=C(NCc1ccc(Br)cc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4Cl)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C29H31BrCl3N5O/c30-23-4-1-20(2-5-23)17-35-29(39)22-15-27(33)28(34-18-22)38-13-11-37(12-14-38)25-7-9-36(10-8-25)19-21-3-6-24(31)16-26(21)32/h1-6,15-16,18,25H,7-14,17,19H2,(H,35,39)
• InChIKey: QAUSNHKFJVNBJM-UHFFFAOYSA-N
• XLogP: 6.52
• 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	651.86
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 11571036) is N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is O=C(NCc1ccc(Br)cc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4Cl)CC3)CC2)c(Cl)c1.

What is the InChIKey of N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is QAUSNHKFJVNBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrCl3N5O/c30-23-4-1-20(2-5-23)17-35-29(39)22-15-27(33)28(34-18-22)38-13-11-37(12-14-38)25-7-9-36(10-8-25)19-21-3-6-24(31)16-26(21)32/h1-6,15-16,18,25H,7-14,17,19H2,(H,35,39).

What are the key properties of N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 651.86 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 11571036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).