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

C29H31Cl3FN5O — CID 11556135

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

5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 11556135) has the molecular formula C29H31Cl3FN5O and a molecular weight of 590.96 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 11556135
• Molecular Formula: C29H31Cl3FN5O
• Molecular Weight: 590.96 g/mol
• Exact Mass: 589.16
• IUPAC Name: 5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]pyridine-3-carboxamide
• SMILES: O=C(NCc1cccc(F)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4Cl)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C29H31Cl3FN5O/c30-23-5-4-21(26(31)16-23)19-36-8-6-25(7-9-36)37-10-12-38(13-11-37)28-27(32)15-22(18-34-28)29(39)35-17-20-2-1-3-24(33)14-20/h1-5,14-16,18,25H,6-13,17,19H2,(H,35,39)
• InChIKey: MMMHHNYYAZSGFH-UHFFFAOYSA-N
• XLogP: 5.90
• 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	590.96
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]pyridine-3-carboxamide (CID 11556135) is 5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]pyridine-3-carboxamide is O=C(NCc1cccc(F)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4Cl)CC3)CC2)c(Cl)c1.

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

The InChIKey is MMMHHNYYAZSGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl3FN5O/c30-23-5-4-21(26(31)16-23)19-36-8-6-25(7-9-36)37-10-12-38(13-11-37)28-27(32)15-22(18-34-28)29(39)35-17-20-2-1-3-24(33)14-20/h1-5,14-16,18,25H,6-13,17,19H2,(H,35,39).

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

5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 590.96 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 11556135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).