5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide

C24H31Cl2N5O2 — CID 53323854

IUPAC5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)C(CO)C2)c(Cl)c1
InChIInChI=1S/C24H31Cl2N5O2/c1-27-24(33)18-12-22(26)23(28-13-18)30-10-11-31(21(15-30)16-32)20-6-8-29(9-7-20)14-17-2-4-19(25)5-3-17/h2-5,12-13,20-21,32H,6-11,14-16H2,1H3,(H,27,33)
InChIKeyPONAOOISGRZJDD-UHFFFAOYSA-N
MW492.45 g/mol
LogP2.90
Rot. Bonds6

About 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide

5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide (PubChem CID 53323854) has the molecular formula C24H31Cl2N5O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide
PubChem CID53323854
Molecular FormulaC24H31Cl2N5O2
Molecular Weight492.45 g/mol
Exact Mass491.19
IUPAC Name5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)C(CO)C2)c(Cl)c1
InChIInChI=1S/C24H31Cl2N5O2/c1-27-24(33)18-12-22(26)23(28-13-18)30-10-11-31(21(15-30)16-32)20-6-8-29(9-7-20)14-17-2-4-19(25)5-3-17/h2-5,12-13,20-21,32H,6-11,14-16H2,1H3,(H,27,33)
InChIKeyPONAOOISGRZJDD-UHFFFAOYSA-N
XLogP2.90
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide (CID 53323854) is 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)C(CO)C2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The InChIKey is PONAOOISGRZJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N5O2/c1-27-24(33)18-12-22(26)23(28-13-18)30-10-11-31(21(15-30)16-32)20-6-8-29(9-7-20)14-17-2-4-19(25)5-3-17/h2-5,12-13,20-21,32H,6-11,14-16H2,1H3,(H,27,33).
What are the key properties of 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide?
5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 492.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 53323854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).