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

C23H30ClF3N2O4 — CID 123472155

IUPAC3-[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
SMILESCC1C=CC=C(Cl)C1CC(C)C1C(=O)N(C(=O)NC(C2CCCCC2)C(F)(F)F)C1C(=O)O
InChIInChI=1S/C23H30ClF3N2O4/c1-12-7-6-10-16(24)15(12)11-13(2)17-18(21(31)32)29(20(17)30)22(33)28-19(23(25,26)27)14-8-4-3-5-9-14/h6-7,10,12-15,17-19H,3-5,8-9,11H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyRLTGJIHRJAZROI-UHFFFAOYSA-N
MW490.95 g/mol
LogP5.09
Rot. Bonds6

About 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

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 (PubChem CID 123472155) has the molecular formula C23H30ClF3N2O4 and a molecular weight of 490.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID123472155
Molecular FormulaC23H30ClF3N2O4
Molecular Weight490.95 g/mol
Exact Mass490.18
IUPAC Name3-[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
SMILESCC1C=CC=C(Cl)C1CC(C)C1C(=O)N(C(=O)NC(C2CCCCC2)C(F)(F)F)C1C(=O)O
InChIInChI=1S/C23H30ClF3N2O4/c1-12-7-6-10-16(24)15(12)11-13(2)17-18(21(31)32)29(20(17)30)22(33)28-19(23(25,26)27)14-8-4-3-5-9-14/h6-7,10,12-15,17-19H,3-5,8-9,11H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyRLTGJIHRJAZROI-UHFFFAOYSA-N
XLogP5.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.95
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C=CC=C(Cl)C1CC(C)C1C(=O)N(C(=O)NC(C2CCCCC2)C(F)(F)F)C1C(=O)O.
What is the InChIKey of 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?
The InChIKey is RLTGJIHRJAZROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClF3N2O4/c1-12-7-6-10-16(24)15(12)11-13(2)17-18(21(31)32)29(20(17)30)22(33)28-19(23(25,26)27)14-8-4-3-5-9-14/h6-7,10,12-15,17-19H,3-5,8-9,11H2,1-2H3,(H,28,33)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 490.95 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123472155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).