cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

C21H20ClNO4 — CID 40548385

IUPACcis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C21H20ClNO4/c22-14-10-11-18(17(12-14)19(24)13-6-2-1-3-7-13)23-20(25)15-8-4-5-9-16(15)21(26)27/h1-3,6-7,10-12,15-16H,4-5,8-9H2,(H,23,25)(H,26,27)/t15-,16+/m0/s1
InChIKeyCREATWPNHZGQHS-JKSUJKDBSA-N
MW385.85 g/mol
LogP4.40
Rot. Bonds5

About cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 40548385) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID40548385
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Namecis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C21H20ClNO4/c22-14-10-11-18(17(12-14)19(24)13-6-2-1-3-7-13)23-20(25)15-8-4-5-9-16(15)21(26)27/h1-3,6-7,10-12,15-16H,4-5,8-9H2,(H,23,25)(H,26,27)/t15-,16+/m0/s1
InChIKeyCREATWPNHZGQHS-JKSUJKDBSA-N
XLogP4.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide
CID 18873769
[5-chloro-2-(cyclopropylamino)phenyl]-phenylmethanone
CID 14598884
cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 982056
trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 786077
N-(2-benzoyl-4-chlorophenyl)-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 17223887
2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 56696815
cis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 981866
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
1-(benzenesulfonyl)-N-(2-benzoyl-4-chlorophenyl)piperidine-3-carboxamide
CID 16862444
[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone
CID 526490
2-[(2-aminophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 61403717
cyclohexane-1,2-dicarboxylic acid;diphenylmethanone
CID 175435053

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 40548385) is cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is CREATWPNHZGQHS-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H20ClNO4/c22-14-10-11-18(17(12-14)19(24)13-6-2-1-3-7-13)23-20(25)15-8-4-5-9-16(15)21(26)27/h1-3,6-7,10-12,15-16H,4-5,8-9H2,(H,23,25)(H,26,27)/t15-,16+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 385.85 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 40548385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).