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

C24H25F4N3O2 — CID 70816274

IUPAC2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
SMILESCC(C)c1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)C(C)c2ccc(CO)c(F)c2)c1
InChIInChI=1S/C24H25F4N3O2/c1-14(2)16-5-4-6-19(9-16)31-20(11-22(30-31)24(26,27)28)12-29-23(33)15(3)17-7-8-18(13-32)21(25)10-17/h4-11,14-15,32H,12-13H2,1-3H3,(H,29,33)
InChIKeyWEWXHMWEKISRRJ-UHFFFAOYSA-N
MW463.48 g/mol
LogP5.07
Rot. Bonds7

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

2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide (PubChem CID 70816274) has the molecular formula C24H25F4N3O2 and a molecular weight of 463.48 g/mol. Its IUPAC name is 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
PubChem CID70816274
Molecular FormulaC24H25F4N3O2
Molecular Weight463.48 g/mol
Exact Mass463.19
IUPAC Name2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
SMILESCC(C)c1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)C(C)c2ccc(CO)c(F)c2)c1
InChIInChI=1S/C24H25F4N3O2/c1-14(2)16-5-4-6-19(9-16)31-20(11-22(30-31)24(26,27)28)12-29-23(33)15(3)17-7-8-18(13-32)21(25)10-17/h4-11,14-15,32H,12-13H2,1-3H3,(H,29,33)
InChIKeyWEWXHMWEKISRRJ-UHFFFAOYSA-N
XLogP5.07
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide (CID 70816274) is 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide is CC(C)c1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)C(C)c2ccc(CO)c(F)c2)c1.
What is the InChIKey of 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
The InChIKey is WEWXHMWEKISRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O2/c1-14(2)16-5-4-6-19(9-16)31-20(11-22(30-31)24(26,27)28)12-29-23(33)15(3)17-7-8-18(13-32)21(25)10-17/h4-11,14-15,32H,12-13H2,1-3H3,(H,29,33).
What are the key properties of 2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide?
2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide has a molecular weight of 463.48 g/mol, XLogP of 5.07, 7 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-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide is sourced from PubChem (CID 70816274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).