(1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C21H18ClFN2O4 — CID 981977

IUPAC(1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C21H18ClFN2O4/c22-16-11-12(9-10-17(16)23)24-20(27)15-7-3-4-8-18(15)25-19(26)13-5-1-2-6-14(13)21(28)29/h1-4,7-11,13-14H,5-6H2,(H,24,27)(H,25,26)(H,28,29)/t13-,14+/m1/s1
InChIKeyIGACZDWVAUZSAP-KGLIPLIRSA-N
MW416.84 g/mol
LogP4.34
Rot. Bonds5

About (1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 981977) has the molecular formula C21H18ClFN2O4 and a molecular weight of 416.84 g/mol. Its IUPAC name is (1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID981977
Molecular FormulaC21H18ClFN2O4
Molecular Weight416.84 g/mol
Exact Mass416.09
IUPAC Name(1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C21H18ClFN2O4/c22-16-11-12(9-10-17(16)23)24-20(27)15-7-3-4-8-18(15)25-19(26)13-5-1-2-6-14(13)21(28)29/h1-4,7-11,13-14H,5-6H2,(H,24,27)(H,25,26)(H,28,29)/t13-,14+/m1/s1
InChIKeyIGACZDWVAUZSAP-KGLIPLIRSA-N
XLogP4.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 54.34
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

(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
(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
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 982056
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
(1S,6R)-6-[[3-chloro-4-(methylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94599129
2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-phenylbenzamide
CID 9105823
6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 588270
(1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958236

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 981977) is (1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IGACZDWVAUZSAP-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H18ClFN2O4/c22-16-11-12(9-10-17(16)23)24-20(27)15-7-3-4-8-18(15)25-19(26)13-5-1-2-6-14(13)21(28)29/h1-4,7-11,13-14H,5-6H2,(H,24,27)(H,25,26)(H,28,29)/t13-,14+/m1/s1.
What are the key properties of (1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 416.84 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 981977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).