1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

C20H24F3N3O2 — CID 56858584

IUPAC1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
SMILESO=C(CCc1cn[nH]c1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H24F3N3O2/c21-20(22,23)17-4-2-1-3-16(17)11-19(14-27)7-9-26(10-8-19)18(28)6-5-15-12-24-25-13-15/h1-4,12-13,27H,5-11,14H2,(H,24,25)
InChIKeyQUWJLJHCXSTFAC-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.20
Rot. Bonds6

About 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one (PubChem CID 56858584) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
PubChem CID56858584
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
SMILESO=C(CCc1cn[nH]c1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H24F3N3O2/c21-20(22,23)17-4-2-1-3-16(17)11-19(14-27)7-9-26(10-8-19)18(28)6-5-15-12-24-25-13-15/h1-4,12-13,27H,5-11,14H2,(H,24,25)
InChIKeyQUWJLJHCXSTFAC-UHFFFAOYSA-N
XLogP3.20
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one (CID 56858584) is 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one is O=C(CCc1cn[nH]c1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
The InChIKey is QUWJLJHCXSTFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c21-20(22,23)17-4-2-1-3-16(17)11-19(14-27)7-9-26(10-8-19)18(28)6-5-15-12-24-25-13-15/h1-4,12-13,27H,5-11,14H2,(H,24,25).
What are the key properties of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one?
1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one has a molecular weight of 395.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 56858584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).