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

C30H35Cl2N5O2 — CID 45484705

IUPAC5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2cnc(N3CCN(C4CCN(Cc5ccc(Cl)cc5)CC4)CC3)c(Cl)c2)c1
InChIInChI=1S/C30H35Cl2N5O2/c1-39-27-4-2-3-23(17-27)19-34-30(38)24-18-28(32)29(33-20-24)37-15-13-36(14-16-37)26-9-11-35(12-10-26)21-22-5-7-25(31)8-6-22/h2-8,17-18,20,26H,9-16,19,21H2,1H3,(H,34,38)
InChIKeyJUMRVKLXUFVLMR-UHFFFAOYSA-N
MW568.55 g/mol
LogP5.11
Rot. Bonds8

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

5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide (PubChem CID 45484705) has the molecular formula C30H35Cl2N5O2 and a molecular weight of 568.55 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide
PubChem CID45484705
Molecular FormulaC30H35Cl2N5O2
Molecular Weight568.55 g/mol
Exact Mass567.22
IUPAC Name5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2cnc(N3CCN(C4CCN(Cc5ccc(Cl)cc5)CC4)CC3)c(Cl)c2)c1
InChIInChI=1S/C30H35Cl2N5O2/c1-39-27-4-2-3-23(17-27)19-34-30(38)24-18-28(32)29(33-20-24)37-15-13-36(14-16-37)26-9-11-35(12-10-26)21-22-5-7-25(31)8-6-22/h2-8,17-18,20,26H,9-16,19,21H2,1H3,(H,34,38)
InChIKeyJUMRVKLXUFVLMR-UHFFFAOYSA-N
XLogP5.11
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
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]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide (CID 45484705) is 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide is COc1cccc(CNC(=O)c2cnc(N3CCN(C4CCN(Cc5ccc(Cl)cc5)CC4)CC3)c(Cl)c2)c1.
What is the InChIKey of 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is JUMRVKLXUFVLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N5O2/c1-39-27-4-2-3-23(17-27)19-34-30(38)24-18-28(32)29(33-20-24)37-15-13-36(14-16-37)26-9-11-35(12-10-26)21-22-5-7-25(31)8-6-22/h2-8,17-18,20,26H,9-16,19,21H2,1H3,(H,34,38).
What are the key properties of 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide?
5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 568.55 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 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]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 45484705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).