1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

C35H43ClN4O2 — CID 139989212

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(-c4cccnc4)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C35H43ClN4O2/c1-26-6-11-33(24-34(26)36)40(35(42)31-14-21-39(22-15-31)27(2)41)18-4-17-38-19-12-29(13-20-38)23-28-7-9-30(10-8-28)32-5-3-16-37-25-32/h3,5-11,16,24-25,29,31H,4,12-15,17-23H2,1-2H3
InChIKeyIUKFEZFSTHBBDN-UHFFFAOYSA-N
MW587.21 g/mol
LogP6.65
Rot. Bonds9

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 139989212) has the molecular formula C35H43ClN4O2 and a molecular weight of 587.21 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID139989212
Molecular FormulaC35H43ClN4O2
Molecular Weight587.21 g/mol
Exact Mass586.31
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(-c4cccnc4)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C35H43ClN4O2/c1-26-6-11-33(24-34(26)36)40(35(42)31-14-21-39(22-15-31)27(2)41)18-4-17-38-19-12-29(13-20-38)23-28-7-9-30(10-8-28)32-5-3-16-37-25-32/h3,5-11,16,24-25,29,31H,4,12-15,17-23H2,1-2H3
InChIKeyIUKFEZFSTHBBDN-UHFFFAOYSA-N
XLogP6.65
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.21
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-Chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide
CID 45275784
1-acetyl-N-(3-chloro-4-methyl-phenyl)-N-[3-[4-(2-pyridyl)piperazin-1-yl]propyl]piperidine-4-carboxamide
CID 51038476
(E)-1-(4-(4-(3-chloro-5-(pyridin-4-yl)styryl)phenyl)piperazin-1-yl)ethanone
CID 121481843
1-acetyl-N-(3-chloro-4-methyl-phenyl)-N-[3-[4-(4-pyridylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide
CID 51038249
1-acetyl-N-(3-chloro-4-methyl-phenyl)-N-[3-[4-(3-pyridylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide
CID 51038250
1-acetyl-N-(3-chloro-4-methyl-phenyl)-N-[3-[4-[(6-chloro-3-pyridyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide
CID 51038477
(E)-1-(4-(4-(3-chloro-5-(pyridin-3-yl)styryl)phenyl)piperazin-1-yl)ethanone
CID 121481853
(E)-1-(4-(4-(3-chloro-5-(2-methyl-1-(pyridin-3-yl)prop-1-enyl)styryl)phenyl)piperazin-1-yl)ethanone
CID 121481870
(E)-1-(4-(4-(3-chloro-5-(pyridin-3-ylmethyl)styryl)phenyl)piperazin-1-yl)ethanone
CID 122439278
N'-[2-(4-Benzylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]-N-(3-chloro-4-methylphenyl)ethanediamide
CID 16017607
1-(5-Chloro-2-methylphenyl)-4-[1-(pyridin-4-YL)piperidine-4-carbonyl]piperazine
CID 46384711
N-(3-chloro-4-methylphenyl)-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384713

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 139989212) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(-c4cccnc4)cc3)CC2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is IUKFEZFSTHBBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN4O2/c1-26-6-11-33(24-34(26)36)40(35(42)31-14-21-39(22-15-31)27(2)41)18-4-17-38-19-12-29(13-20-38)23-28-7-9-30(10-8-28)32-5-3-16-37-25-32/h3,5-11,16,24-25,29,31H,4,12-15,17-23H2,1-2H3.
What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 587.21 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-pyridin-3-ylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 139989212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).