(3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide

C21H28ClN3O3 — CID 100848200

IUPAC(3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@@H](C)[C@@H]3C)C2)cc1Cl
InChIInChI=1S/C21H28ClN3O3/c1-12-5-4-6-19(13(12)2)25-11-15(9-20(25)27)21(28)24-16-7-8-18(17(22)10-16)23-14(3)26/h7-8,10,12-13,15,19H,4-6,9,11H2,1-3H3,(H,23,26)(H,24,28)/t12-,13+,15-,19-/m1/s1
InChIKeyRGGKWIADWLHYHT-FCIKYMEBSA-N
MW405.93 g/mol
LogP3.91
Rot. Bonds4

About (3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide

(3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 100848200) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is (3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID100848200
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name(3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@@H](C)[C@@H]3C)C2)cc1Cl
InChIInChI=1S/C21H28ClN3O3/c1-12-5-4-6-19(13(12)2)25-11-15(9-20(25)27)21(28)24-16-7-8-18(17(22)10-16)23-14(3)26/h7-8,10,12-13,15,19H,4-6,9,11H2,1-3H3,(H,23,26)(H,24,28)/t12-,13+,15-,19-/m1/s1
InChIKeyRGGKWIADWLHYHT-FCIKYMEBSA-N
XLogP3.91
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylcyclohexyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17481851
(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 11937728
(3R)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 11928680
dimethyl 5-[[(3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 98544003
dimethyl 5-[[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 42916396
(3R)-N-[4-(diethylcarbamoyl)phenyl]-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide
CID 11928640
1-cyclobutyl-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 110687616
(3S)-1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 11928669
N-(5-acetamido-2-chlorophenyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 55916981
N-(3-chloro-4-methylphenyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 17081380
1-(2,3-dimethylcyclohexyl)-5-oxo-N-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-3-carboxamide
CID 42916132
(3S)-N'-(cyclohexanecarbonyl)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbohydrazide
CID 25388927

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide (CID 100848200) is (3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide is CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@@H](C)[C@@H]3C)C2)cc1Cl.
What is the InChIKey of (3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RGGKWIADWLHYHT-FCIKYMEBSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-12-5-4-6-19(13(12)2)25-11-15(9-20(25)27)21(28)24-16-7-8-18(17(22)10-16)23-14(3)26/h7-8,10,12-13,15,19H,4-6,9,11H2,1-3H3,(H,23,26)(H,24,28)/t12-,13+,15-,19-/m1/s1.
What are the key properties of (3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 405.93 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-acetamido-3-chlorophenyl)-1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 100848200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).