(3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide

C20H21Cl3N2O — CID 93491505

IUPAC(3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C20H21Cl3N2O/c1-13-17(22)5-2-6-19(13)24-20(26)15-4-3-9-25(12-15)11-14-7-8-16(21)10-18(14)23/h2,5-8,10,15H,3-4,9,11-12H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyGXRWVSSYQIQLMK-HNNXBMFYSA-N
MW411.76 g/mol
LogP5.81
Rot. Bonds4

About (3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide

(3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 93491505) has the molecular formula C20H21Cl3N2O and a molecular weight of 411.76 g/mol. Its IUPAC name is (3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
PubChem CID93491505
Molecular FormulaC20H21Cl3N2O
Molecular Weight411.76 g/mol
Exact Mass410.07
IUPAC Name(3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C20H21Cl3N2O/c1-13-17(22)5-2-6-19(13)24-20(26)15-4-3-9-25(12-15)11-14-7-8-16(21)10-18(14)23/h2,5-8,10,15H,3-4,9,11-12H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyGXRWVSSYQIQLMK-HNNXBMFYSA-N
XLogP5.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.76
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 43919301
N-(4-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43921563
1-[(2,4-dichlorophenyl)methyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 43919181
1-[(2,4-dichlorophenyl)methyl]-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
CID 43926100
1-[(2-chlorophenyl)methyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 43920320
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
CID 93490424
(3R)-N-(5-chloro-2-methoxyphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93491426
N-(5-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43921598
N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43921645
(3R)-1-[(2-chlorophenyl)methyl]-N-(2,5-dichlorophenyl)piperidine-3-carboxamide
CID 93490992
1-[(3-bromophenyl)methyl]-N-(3-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 43921642
(3R)-1-[(4-chlorophenyl)methyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 93490949

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide (CID 93491505) is (3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide is Cc1c(Cl)cccc1NC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of (3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is GXRWVSSYQIQLMK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21Cl3N2O/c1-13-17(22)5-2-6-19(13)24-20(26)15-4-3-9-25(12-15)11-14-7-8-16(21)10-18(14)23/h2,5-8,10,15H,3-4,9,11-12H2,1H3,(H,24,26)/t15-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide?
(3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 411.76 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-2-methylphenyl)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 93491505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).