N-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide

C32H36BrClN2O4 — CID 166353524

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)N(Cc3cc(Cl)ccc3Br)CC(C)C)CCC(=O)N2c2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H36BrClN2O4/c1-20(2)18-35(19-23-16-24(34)9-13-27(23)33)32(38)26-12-15-30(37)36(25-10-6-21(3)7-11-25)31(26)22-8-14-28(39-4)29(17-22)40-5/h6-11,13-14,16-17,20,26,31H,12,15,18-19H2,1-5H3
InChIKeyDHZBLIJKLNOMQO-UHFFFAOYSA-N
MW628.01 g/mol
LogP7.60
Rot. Bonds9

About N-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide

N-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide (PubChem CID 166353524) has the molecular formula C32H36BrClN2O4 and a molecular weight of 628.01 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide
PubChem CID166353524
Molecular FormulaC32H36BrClN2O4
Molecular Weight628.01 g/mol
Exact Mass626.15
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)N(Cc3cc(Cl)ccc3Br)CC(C)C)CCC(=O)N2c2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H36BrClN2O4/c1-20(2)18-35(19-23-16-24(34)9-13-27(23)33)32(38)26-12-15-30(37)36(25-10-6-21(3)7-11-25)31(26)22-8-14-28(39-4)29(17-22)40-5/h6-11,13-14,16-17,20,26,31H,12,15,18-19H2,1-5H3
InChIKeyDHZBLIJKLNOMQO-UHFFFAOYSA-N
XLogP7.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.01
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-(1-methoxypropan-2-yl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 24639536
2-oxopropyl (2R,3R)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxylate
CID 2485896
N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 166354574
2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxo-N-(2-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 43008212
(2R,3R)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 92654016
(5S,6R)-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-(4-methylpiperidine-1-carbonyl)piperidin-2-one
CID 25476275
2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 22421992
2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-6-oxopiperidine-3-carboxamide
CID 42917796
1-(4-methoxyphenyl)-2-(4-methylphenyl)-6-oxopiperidine-3-carboxylic acid
CID 171320483
N-butyl-N-ethyl-2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 18209297
5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one
CID 166354099
N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 112767965

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide (CID 166353524) is N-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide is COc1ccc(C2C(C(=O)N(Cc3cc(Cl)ccc3Br)CC(C)C)CCC(=O)N2c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is DHZBLIJKLNOMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrClN2O4/c1-20(2)18-35(19-23-16-24(34)9-13-27(23)33)32(38)26-12-15-30(37)36(25-10-6-21(3)7-11-25)31(26)22-8-14-28(39-4)29(17-22)40-5/h6-11,13-14,16-17,20,26,31H,12,15,18-19H2,1-5H3.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide?
N-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 628.01 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 166353524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).