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

C20H22ClF3N2O4 — CID 123266017

IUPAC3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)C1C(Cc2cccc(Cl)c2)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C20H22ClF3N2O4/c21-13-8-4-5-11(9-13)10-14-15(18(28)29)26(17(14)27)19(30)25-16(20(22,23)24)12-6-2-1-3-7-12/h4-5,8-9,12,14-16H,1-3,6-7,10H2,(H,25,30)(H,28,29)
InChIKeyFKTHUCPKMVWZFZ-UHFFFAOYSA-N
MW446.85 g/mol
LogP4.01
Rot. Bonds5

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

3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123266017) has the molecular formula C20H22ClF3N2O4 and a molecular weight of 446.85 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID123266017
Molecular FormulaC20H22ClF3N2O4
Molecular Weight446.85 g/mol
Exact Mass446.12
IUPAC Name3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)C1C(Cc2cccc(Cl)c2)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C20H22ClF3N2O4/c21-13-8-4-5-11(9-13)10-14-15(18(28)29)26(17(14)27)19(30)25-16(20(22,23)24)12-6-2-1-3-7-12/h4-5,8-9,12,14-16H,1-3,6-7,10H2,(H,25,30)(H,28,29)
InChIKeyFKTHUCPKMVWZFZ-UHFFFAOYSA-N
XLogP4.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde
CID 144899764
(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid
CID 174179192
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid
CID 118299487
(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
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid
CID 118300591
3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123379510
(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)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid
CID 163547769
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid
CID 118300601

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 123266017) is 3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)C1C(Cc2cccc(Cl)c2)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is FKTHUCPKMVWZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O4/c21-13-8-4-5-11(9-13)10-14-15(18(28)29)26(17(14)27)19(30)25-16(20(22,23)24)12-6-2-1-3-7-12/h4-5,8-9,12,14-16H,1-3,6-7,10H2,(H,25,30)(H,28,29).
What are the key properties of 3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 446.85 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123266017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).