(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid

C22H25ClF3NO4 — CID 157356880

IUPAC(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCc2ccc(Cl)cc2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C22H25ClF3NO4/c23-15-9-6-13(7-10-15)8-11-16-19(21(30)31)27(20(16)29)18(28)12-17(22(24,25)26)14-4-2-1-3-5-14/h6-7,9-10,14,16-17,19H,1-5,8,11-12H2,(H,30,31)/t16-,17+,19+/m1/s1
InChIKeyVTIOBCNKPMHFIA-AOIWGVFYSA-N
MW459.89 g/mol
LogP4.86
Rot. Bonds7

About (2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 157356880) has the molecular formula C22H25ClF3NO4 and a molecular weight of 459.89 g/mol. Its IUPAC name is (2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID157356880
Molecular FormulaC22H25ClF3NO4
Molecular Weight459.89 g/mol
Exact Mass459.14
IUPAC Name(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCc2ccc(Cl)cc2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C22H25ClF3NO4/c23-15-9-6-13(7-10-15)8-11-16-19(21(30)31)27(20(16)29)18(28)12-17(22(24,25)26)14-4-2-1-3-5-14/h6-7,9-10,14,16-17,19H,1-5,8,11-12H2,(H,30,31)/t16-,17+,19+/m1/s1
InChIKeyVTIOBCNKPMHFIA-AOIWGVFYSA-N
XLogP4.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid
CID 148722055
(2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
CID 157332515
(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299489
3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123873233
(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid
CID 174179192
3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123266017
(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
(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299786
1-chloro-4-(2-cyclohexylethyl)benzene
CID 142983439
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate
CID 158347291
(2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
CID 118299490
trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid
CID 138546254

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid (CID 157356880) is (2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CCc2ccc(Cl)cc2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is VTIOBCNKPMHFIA-AOIWGVFYSA-N. The full InChI is InChI=1S/C22H25ClF3NO4/c23-15-9-6-13(7-10-15)8-11-16-19(21(30)31)27(20(16)29)18(28)12-17(22(24,25)26)14-4-2-1-3-5-14/h6-7,9-10,14,16-17,19H,1-5,8,11-12H2,(H,30,31)/t16-,17+,19+/m1/s1.
What are the key properties of (2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 459.89 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 157356880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).