N-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide

C22H22F4N2O2S — CID 123506811

IUPACN-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCC1=CN=CCC1c1ccc(CN(CC(F)(F)F)S(=O)(=O)Cc2ccccc2)c(F)c1
InChIInChI=1S/C22H22F4N2O2S/c1-16-12-27-10-9-20(16)18-7-8-19(21(23)11-18)13-28(15-22(24,25)26)31(29,30)14-17-5-3-2-4-6-17/h2-8,10-12,20H,9,13-15H2,1H3
InChIKeyZKBIRVKQNRRNQZ-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.18
Rot. Bonds7

About N-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide

N-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 123506811) has the molecular formula C22H22F4N2O2S and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID123506811
Molecular FormulaC22H22F4N2O2S
Molecular Weight454.49 g/mol
Exact Mass454.13
IUPAC NameN-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCC1=CN=CCC1c1ccc(CN(CC(F)(F)F)S(=O)(=O)Cc2ccccc2)c(F)c1
InChIInChI=1S/C22H22F4N2O2S/c1-16-12-27-10-9-20(16)18-7-8-19(21(23)11-18)13-28(15-22(24,25)26)31(29,30)14-17-5-3-2-4-6-17/h2-8,10-12,20H,9,13-15H2,1H3
InChIKeyZKBIRVKQNRRNQZ-UHFFFAOYSA-N
XLogP5.18
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide 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

4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 89659461
N-[[2-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 89659462
(4-Methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
CID 134874722
[1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
CID 22663729
N-[[(1S,7aR)-6-[(4-fluorophenyl)methyliminomethyl]-7a-methyl-1,2,3,7-tetrahydroinden-1-yl]methyl]-N-[2-(2-fluorophenyl)ethyl]octane-1-sulfonamide
CID 68178012
N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 86690651
1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl]butane-1-sulfonamide
CID 88959733
3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile
CID 139541994
4-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine
CID 158106610
3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine
CID 158182273
(1E,3E)-4-fluoro-N-methyl-1-(methylideneamino)-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]penta-1,3-diene-2-sulfonamide
CID 169932646
1-[(4-Fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 110399069

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of N-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 123506811) is N-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for N-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for N-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide is CC1=CN=CCC1c1ccc(CN(CC(F)(F)F)S(=O)(=O)Cc2ccccc2)c(F)c1.
What is the InChIKey of N-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is ZKBIRVKQNRRNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O2S/c1-16-12-27-10-9-20(16)18-7-8-19(21(23)11-18)13-28(15-22(24,25)26)31(29,30)14-17-5-3-2-4-6-17/h2-8,10-12,20H,9,13-15H2,1H3.
What are the key properties of N-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
N-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 454.49 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(5-methyl-3,4-dihydropyridin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 123506811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).