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

C21H26ClF3N2O4 — CID 123898654

IUPAC3-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)C1C(CCC2C=CC(Cl)=CC2)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H26ClF3N2O4/c22-14-9-6-12(7-10-14)8-11-15-16(19(29)30)27(18(15)28)20(31)26-17(21(23,24)25)13-4-2-1-3-5-13/h6,9-10,12-13,15-17H,1-5,7-8,11H2,(H,26,31)(H,29,30)
InChIKeyWBGLDCOGPRCCIE-UHFFFAOYSA-N
MW462.90 g/mol
LogP4.60
Rot. Bonds6

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

3-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123898654) has the molecular formula C21H26ClF3N2O4 and a molecular weight of 462.90 g/mol. Its IUPAC name is 3-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID123898654
Molecular FormulaC21H26ClF3N2O4
Molecular Weight462.90 g/mol
Exact Mass462.15
IUPAC Name3-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)C1C(CCC2C=CC(Cl)=CC2)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H26ClF3N2O4/c22-14-9-6-12(7-10-14)8-11-15-16(19(29)30)27(18(15)28)20(31)26-17(21(23,24)25)13-4-2-1-3-5-13/h6,9-10,12-13,15-17H,1-5,7-8,11H2,(H,26,31)(H,29,30)
InChIKeyWBGLDCOGPRCCIE-UHFFFAOYSA-N
XLogP4.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
CID 118299674
(2S,3R)-1-[[(1S)-1-cyclohexyl-2-fluoroethyl]carbamoyl]-4-oxo-3-[(2-oxo-1H-pyridin-4-yl)methyl]azetidine-2-carboxylic acid
CID 118303503
1-[(1-Cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-[2-(methylideneamino)ethenyl]but-2-enyl]-4-oxoazetidine-2-carboxylic acid
CID 123296209
1-[(1-Cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid
CID 123374631
3-[(3-Chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123379510
1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[(6-hydroxy-6-methyl-2,3-dihydro-1H-pyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 123460399
3-[1-(2-Chloro-6-methylcyclohexa-2,4-dien-1-yl)propan-2-yl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123472155
1-[(1-Cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[3-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-4-oxoazetidine-2-carboxylic acid
CID 123677678
3-[2-(5-Chloro-2-methylcyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123681700
3-[2-(5-Chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123744136
1-[(1-Cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)ethyl]-4-oxoazetidine-2-carboxylic acid
CID 123759054
3-[2-(5-Chloro-2-fluorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123915308

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 123898654) is 3-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)C1C(CCC2C=CC(Cl)=CC2)C(=O)N1C(=O)NC(C1CCCCC1)C(F)(F)F.
What is the InChIKey of 3-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is WBGLDCOGPRCCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N2O4/c22-14-9-6-12(7-10-14)8-11-15-16(19(29)30)27(18(15)28)20(31)26-17(21(23,24)25)13-4-2-1-3-5-13/h6,9-10,12-13,15-17H,1-5,7-8,11H2,(H,26,31)(H,29,30).
What are the key properties of 3-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid?
3-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 462.90 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorocyclohexa-2,4-dien-1-yl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123898654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).