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

C21H18F5N3O2 — CID 70816411

IUPAC2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)c1ccc(CO)c(F)c1
InChIInChI=1S/C21H18F5N3O2/c1-12(13-5-6-14(11-30)18(23)7-13)20(31)27-10-17-9-19(21(24,25)26)28-29(17)16-4-2-3-15(22)8-16/h2-9,12,30H,10-11H2,1H3,(H,27,31)
InChIKeyXJSWCCVVJCYSHX-UHFFFAOYSA-N
MW439.38 g/mol
LogP4.08
Rot. Bonds6

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

2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide (PubChem CID 70816411) has the molecular formula C21H18F5N3O2 and a molecular weight of 439.38 g/mol. Its IUPAC name is 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
PubChem CID70816411
Molecular FormulaC21H18F5N3O2
Molecular Weight439.38 g/mol
Exact Mass439.13
IUPAC Name2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)c1ccc(CO)c(F)c1
InChIInChI=1S/C21H18F5N3O2/c1-12(13-5-6-14(11-30)18(23)7-13)20(31)27-10-17-9-19(21(24,25)26)28-29(17)16-4-2-3-15(22)8-16/h2-9,12,30H,10-11H2,1H3,(H,27,31)
InChIKeyXJSWCCVVJCYSHX-UHFFFAOYSA-N
XLogP4.08
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-(hydroxymethyl)phenyl]propanamide
CID 151843760
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide
CID 71565515
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide
CID 71557523
1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816375
N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 71565658
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide
CID 70817048
N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide
CID 70816100
1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816295
2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 70816737
N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide
CID 71566026
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3-nitroso-2,3-dihydro-1H-inden-5-yl)propanamide
CID 91238259
1-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
CID 71557841

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide (CID 70816411) is 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide is CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)c1ccc(CO)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
The InChIKey is XJSWCCVVJCYSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O2/c1-12(13-5-6-14(11-30)18(23)7-13)20(31)27-10-17-9-19(21(24,25)26)28-29(17)16-4-2-3-15(22)8-16/h2-9,12,30H,10-11H2,1H3,(H,27,31).
What are the key properties of 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide has a molecular weight of 439.38 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide is sourced from PubChem (CID 70816411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).