2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide

C23H21F7N4O3S — CID 71565515

IUPAC2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(C(F)(F)F)c1)c1ccc(CNS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H21F7N4O3S/c1-13(14-6-7-15(19(24)8-14)11-32-38(2,36)37)21(35)31-12-18-10-20(23(28,29)30)33-34(18)17-5-3-4-16(9-17)22(25,26)27/h3-10,13,32H,11-12H2,1-2H3,(H,31,35)
InChIKeyOLIXNTAJVKACGH-UHFFFAOYSA-N
MW566.50 g/mol
LogP4.52
Rot. Bonds8

About 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide (PubChem CID 71565515) has the molecular formula C23H21F7N4O3S and a molecular weight of 566.50 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide
PubChem CID71565515
Molecular FormulaC23H21F7N4O3S
Molecular Weight566.50 g/mol
Exact Mass566.12
IUPAC Name2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(C(F)(F)F)c1)c1ccc(CNS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H21F7N4O3S/c1-13(14-6-7-15(19(24)8-14)11-32-38(2,36)37)21(35)31-12-18-10-20(23(28,29)30)33-34(18)17-5-3-4-16(9-17)22(25,26)27/h3-10,13,32H,11-12H2,1-2H3,(H,31,35)
InChIKeyOLIXNTAJVKACGH-UHFFFAOYSA-N
XLogP4.52
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 71565658
2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 70816411
1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816617
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide
CID 71557523
N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide
CID 70816100
N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-(hydroxymethyl)phenyl]propanamide
CID 151843760
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide
CID 70817048
2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 70816737
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(piperidin-1-ylmethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71534803
(2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 89455585
(2R)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 89455477
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71534546

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide (CID 71565515) is 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide is CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(C(F)(F)F)c1)c1ccc(CNS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide?
The InChIKey is OLIXNTAJVKACGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F7N4O3S/c1-13(14-6-7-15(19(24)8-14)11-32-38(2,36)37)21(35)31-12-18-10-20(23(28,29)30)33-34(18)17-5-3-4-16(9-17)22(25,26)27/h3-10,13,32H,11-12H2,1-2H3,(H,31,35).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide has a molecular weight of 566.50 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide is sourced from PubChem (CID 71565515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).