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

C29H30Cl4FN5O — CID 59427711

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

5-chloro-6-[4-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 59427711) has the molecular formula C29H30Cl4FN5O and a molecular weight of 625.40 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-6-[4-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 59427711
• Molecular Formula: C29H30Cl4FN5O
• Molecular Weight: 625.40 g/mol
• Exact Mass: 623.12
• IUPAC Name: 5-chloro-6-[4-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyridine-3-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1Cl)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)c(F)c4)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C29H30Cl4FN5O/c30-22-3-2-20(25(32)15-22)16-36-29(40)21-14-26(33)28(35-17-21)39-11-9-38(10-12-39)23-5-7-37(8-6-23)18-19-1-4-24(31)27(34)13-19/h1-4,13-15,17,23H,5-12,16,18H2,(H,36,40)
• InChIKey: NWCHCHGQJPGTSC-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.40
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-chloro-6-[4-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyridine-3-carboxamide (CID 59427711) is 5-chloro-6-[4-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-chloro-6-[4-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyridine-3-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)c(F)c4)CC3)CC2)c(Cl)c1.

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

The InChIKey is NWCHCHGQJPGTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl4FN5O/c30-22-3-2-20(25(32)15-22)16-36-29(40)21-14-26(33)28(35-17-21)39-11-9-38(10-12-39)23-5-7-37(8-6-23)18-19-1-4-24(31)27(34)13-19/h1-4,13-15,17,23H,5-12,16,18H2,(H,36,40).

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

5-chloro-6-[4-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 625.40 g/mol, XLogP of 6.55, 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-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59427711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).