(1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide

C29H29ClN2O4 — CID 28925198

IUPAC(1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN2O4/c1-17-8-4-6-10-21(17)31-27(34)25-23(33)16-29(3,36)26(24(25)19-12-14-20(30)15-13-19)28(35)32-22-11-7-5-9-18(22)2/h4-15,24-26,36H,16H2,1-3H3,(H,31,34)(H,32,35)/t24-,25-,26+,29+/m1/s1
InChIKeyKHLPVMZMJZBMQJ-JMDODURXSA-N
MW505.01 g/mol
LogP5.27
Rot. Bonds5

About (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide

(1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 28925198) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID28925198
Molecular FormulaC29H29ClN2O4
Molecular Weight505.01 g/mol
Exact Mass504.18
IUPAC Name(1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN2O4/c1-17-8-4-6-10-21(17)31-27(34)25-23(33)16-29(3,36)26(24(25)19-12-14-20(30)15-13-19)28(35)32-22-11-7-5-9-18(22)2/h4-15,24-26,36H,16H2,1-3H3,(H,31,34)(H,32,35)/t24-,25-,26+,29+/m1/s1
InChIKeyKHLPVMZMJZBMQJ-JMDODURXSA-N
XLogP5.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide (CID 28925198) is (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide is Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is KHLPVMZMJZBMQJ-JMDODURXSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-17-8-4-6-10-21(17)31-27(34)25-23(33)16-29(3,36)26(24(25)19-12-14-20(30)15-13-19)28(35)32-22-11-7-5-9-18(22)2/h4-15,24-26,36H,16H2,1-3H3,(H,31,34)(H,32,35)/t24-,25-,26+,29+/m1/s1.
What are the key properties of (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide?
(1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 505.01 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 28925198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).