1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone

C16H16ClF3N2O3S — CID 159240781

IUPAC1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone
SMILESCc1cccc(CS(=O)(=O)CC(=O)c2ncn(CCC(F)(F)F)c2Cl)c1
InChIInChI=1S/C16H16ClF3N2O3S/c1-11-3-2-4-12(7-11)8-26(24,25)9-13(23)14-15(17)22(10-21-14)6-5-16(18,19)20/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyKUBIJKXWYCMASB-UHFFFAOYSA-N
MW408.83 g/mol
LogP3.60
Rot. Bonds7

About 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone

1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone (PubChem CID 159240781) has the molecular formula C16H16ClF3N2O3S and a molecular weight of 408.83 g/mol. Its IUPAC name is 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone
PubChem CID159240781
Molecular FormulaC16H16ClF3N2O3S
Molecular Weight408.83 g/mol
Exact Mass408.05
IUPAC Name1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone
SMILESCc1cccc(CS(=O)(=O)CC(=O)c2ncn(CCC(F)(F)F)c2Cl)c1
InChIInChI=1S/C16H16ClF3N2O3S/c1-11-3-2-4-12(7-11)8-26(24,25)9-13(23)14-15(17)22(10-21-14)6-5-16(18,19)20/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyKUBIJKXWYCMASB-UHFFFAOYSA-N
XLogP3.60
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.83
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone 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

5-chloro-N-[(3-methylphenyl)methylsulfonyl]-1-(3,3,3-trifluoropropyl)imidazole-4-carboxamide
CID 139453083
1-(2-chlorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanone
CID 64636762
ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate
CID 64636954
N-cyclohexyl-N-methyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
CID 78852248
N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
CID 86923016
2-[(3-methylphenyl)methylsulfonyl]acetaldehyde
CID 66221981
1-methyl-4-[(3-methylphenyl)methylsulfonylmethyl]pyridin-2-one
CID 75461654
3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one
CID 130562184
2-(3-methylphenyl)ethyl N-[[2-(4,5-dichloroimidazol-1-yl)acetyl]amino]carbamate
CID 6733411
N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 1476366
1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid
CID 115543177
2,2-dimethyl-5-[(3-methylphenyl)methylsulfonyl]pentan-1-amine
CID 65263400

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone?
The IUPAC name of 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone (CID 159240781) is 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone.
What is the SMILES notation for 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone?
The canonical SMILES for 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone is Cc1cccc(CS(=O)(=O)CC(=O)c2ncn(CCC(F)(F)F)c2Cl)c1.
What is the InChIKey of 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone?
The InChIKey is KUBIJKXWYCMASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O3S/c1-11-3-2-4-12(7-11)8-26(24,25)9-13(23)14-15(17)22(10-21-14)6-5-16(18,19)20/h2-4,7,10H,5-6,8-9H2,1H3.
What are the key properties of 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone?
1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone has a molecular weight of 408.83 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]-2-[(3-methylphenyl)methylsulfonyl]ethanone is sourced from PubChem (CID 159240781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).