3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid

C21H24ClF3N2O4 — CID 123873233

IUPAC3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)C1C(CCc2ccccc2Cl)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H24ClF3N2O4/c22-15-9-5-4-6-12(15)10-11-14-16(19(29)30)27(18(14)28)20(31)26-17(21(23,24)25)13-7-2-1-3-8-13/h4-6,9,13-14,16-17H,1-3,7-8,10-11H2,(H,26,31)(H,29,30)
InChIKeyCNUVTLBNFJXZLM-UHFFFAOYSA-N
MW460.88 g/mol
LogP4.41
Rot. Bonds6

About 3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid

3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123873233) has the molecular formula C21H24ClF3N2O4 and a molecular weight of 460.88 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID123873233
Molecular FormulaC21H24ClF3N2O4
Molecular Weight460.88 g/mol
Exact Mass460.14
IUPAC Name3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)C1C(CCc2ccccc2Cl)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H24ClF3N2O4/c22-15-9-5-4-6-12(15)10-11-14-16(19(29)30)27(18(14)28)20(31)26-17(21(23,24)25)13-7-2-1-3-8-13/h4-6,9,13-14,16-17H,1-3,7-8,10-11H2,(H,26,31)(H,29,30)
InChIKeyCNUVTLBNFJXZLM-UHFFFAOYSA-N
XLogP4.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299489
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid
CID 118299487
(3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide
CID 144899691
(2S,3R)-3-[2-(5-chloro-6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 174176706
3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123266017
(3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one
CID 174176534
(2S,3R)-3-(3-cyclohepta-1,6-dien-1-ylpropyl)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 174179152
(3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 174178070
(2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299759
(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299786
(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid
CID 174179192
3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123379510

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 123873233) is 3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)C1C(CCc2ccccc2Cl)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is CNUVTLBNFJXZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O4/c22-15-9-5-4-6-12(15)10-11-14-16(19(29)30)27(18(14)28)20(31)26-17(21(23,24)25)13-7-2-1-3-8-13/h4-6,9,13-14,16-17H,1-3,7-8,10-11H2,(H,26,31)(H,29,30).
What are the key properties of 3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 460.88 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123873233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).