(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C21H19ClN2O4 — CID 982144

IUPAC(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(Nc1cccc(Cl)c1)c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C21H19ClN2O4/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/h1-7,10-12,15-16H,8-9H2,(H,23,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1
InChIKeyKQVDWPPEMYQEEN-HOTGVXAUSA-N
MW398.85 g/mol
LogP4.20
Rot. Bonds5

About (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 982144) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID982144
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(Nc1cccc(Cl)c1)c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C21H19ClN2O4/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/h1-7,10-12,15-16H,8-9H2,(H,23,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1
InChIKeyKQVDWPPEMYQEEN-HOTGVXAUSA-N
XLogP4.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,6R)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958338
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958335
cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 982056
(1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981977
(1S,6S)-6-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 8893563
6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
6-[[2-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 24825183
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
4-[2-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoic acid
CID 851960
methyl 2-[[2-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109142893
(1S,6S)-6-[[2-(2-phenylethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1236317
2-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270444

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 982144) is (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(Nc1cccc(Cl)c1)c1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KQVDWPPEMYQEEN-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H19ClN2O4/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/h1-7,10-12,15-16H,8-9H2,(H,23,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1.
What are the key properties of (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 398.85 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 982144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).