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

C29H31Cl2F2N5O — CID 59427666

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

5-chloro-N-[(3-chlorophenyl)methyl]-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 59427666) has the molecular formula C29H31Cl2F2N5O and a molecular weight of 574.50 g/mol. Its IUPAC name is 5-chloro-N-[(3-chlorophenyl)methyl]-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(3-chlorophenyl)methyl]-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 59427666
• Molecular Formula: C29H31Cl2F2N5O
• Molecular Weight: 574.50 g/mol
• Exact Mass: 573.19
• IUPAC Name: 5-chloro-N-[(3-chlorophenyl)methyl]-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: O=C(NCc1cccc(Cl)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(F)c(F)c4)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C29H31Cl2F2N5O/c30-23-3-1-2-20(14-23)17-35-29(39)22-16-25(31)28(34-18-22)38-12-10-37(11-13-38)24-6-8-36(9-7-24)19-21-4-5-26(32)27(33)15-21/h1-5,14-16,18,24H,6-13,17,19H2,(H,35,39)
• InChIKey: YVLYCRNVVABLPT-UHFFFAOYSA-N
• XLogP: 5.38
• 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	574.50
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(3-chlorophenyl)methyl]-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 59427666) is 5-chloro-N-[(3-chlorophenyl)methyl]-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(3-chlorophenyl)methyl]-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is O=C(NCc1cccc(Cl)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(F)c(F)c4)CC3)CC2)c(Cl)c1.

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

The InChIKey is YVLYCRNVVABLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2F2N5O/c30-23-3-1-2-20(14-23)17-35-29(39)22-16-25(31)28(34-18-22)38-12-10-37(11-13-38)24-6-8-36(9-7-24)19-21-4-5-26(32)27(33)15-21/h1-5,14-16,18,24H,6-13,17,19H2,(H,35,39).

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

5-chloro-N-[(3-chlorophenyl)methyl]-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 574.50 g/mol, XLogP of 5.38, 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-chlorophenyl)methyl]-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59427666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).