cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C21H21ClN2O4 — CID 982056

IUPACcis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cccc(Cl)c1)c1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C21H21ClN2O4/c22-13-6-5-7-14(12-13)23-20(26)17-10-3-4-11-18(17)24-19(25)15-8-1-2-9-16(15)21(27)28/h3-7,10-12,15-16H,1-2,8-9H2,(H,23,26)(H,24,25)(H,27,28)/t15-,16+/m0/s1
InChIKeyNHQAVYIVYSWLTR-JKSUJKDBSA-N
MW400.86 g/mol
LogP4.42
Rot. Bonds5

About cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 982056) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID982056
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Namecis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cccc(Cl)c1)c1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C21H21ClN2O4/c22-13-6-5-7-14(12-13)23-20(26)17-10-3-4-11-18(17)24-19(25)15-8-1-2-9-16(15)21(27)28/h3-7,10-12,15-16H,1-2,8-9H2,(H,23,26)(H,24,25)(H,27,28)/t15-,16+/m0/s1
InChIKeyNHQAVYIVYSWLTR-JKSUJKDBSA-N
XLogP4.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982144
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958335
(1R,6R)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958338
2-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11842149
cis-(1R,2S)-2-[[2-[(4-methoxyphenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 982067
2-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103977919
cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40548385
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
(1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981977
trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 786077
trans-(1R,2R)-2-[[2-[(2-methoxyphenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 982063

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 982056) is cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(Nc1cccc(Cl)c1)c1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is NHQAVYIVYSWLTR-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c22-13-6-5-7-14(12-13)23-20(26)17-10-3-4-11-18(17)24-19(25)15-8-1-2-9-16(15)21(27)28/h3-7,10-12,15-16H,1-2,8-9H2,(H,23,26)(H,24,25)(H,27,28)/t15-,16+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 400.86 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 982056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).