5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide

C24H31Cl2N5O — CID 59427517

IUPAC5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccccc4Cl)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C24H31Cl2N5O/c1-17-15-30(23-22(26)13-19(14-28-23)24(32)27-2)11-12-31(17)20-7-9-29(10-8-20)16-18-5-3-4-6-21(18)25/h3-6,13-14,17,20H,7-12,15-16H2,1-2H3,(H,27,32)/t17-/m0/s1
InChIKeyRPRVDNPJHIFMTF-KRWDZBQOSA-N
MW476.45 g/mol
LogP3.92
Rot. Bonds5

About 5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide

5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide (PubChem CID 59427517) has the molecular formula C24H31Cl2N5O and a molecular weight of 476.45 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide
PubChem CID59427517
Molecular FormulaC24H31Cl2N5O
Molecular Weight476.45 g/mol
Exact Mass475.19
IUPAC Name5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccccc4Cl)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C24H31Cl2N5O/c1-17-15-30(23-22(26)13-19(14-28-23)24(32)27-2)11-12-31(17)20-7-9-29(10-8-20)16-18-5-3-4-6-21(18)25/h3-6,13-14,17,20H,7-12,15-16H2,1-2H3,(H,27,32)/t17-/m0/s1
InChIKeyRPRVDNPJHIFMTF-KRWDZBQOSA-N
XLogP3.92
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide (CID 59427517) is 5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccccc4Cl)CC3)[C@@H](C)C2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide?
The InChIKey is RPRVDNPJHIFMTF-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31Cl2N5O/c1-17-15-30(23-22(26)13-19(14-28-23)24(32)27-2)11-12-31(17)20-7-9-29(10-8-20)16-18-5-3-4-6-21(18)25/h3-6,13-14,17,20H,7-12,15-16H2,1-2H3,(H,27,32)/t17-/m0/s1.
What are the key properties of 5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide?
5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 476.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 59427517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).