(2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one

C17H18F4N4O2 — CID 118166817

IUPAC(2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one
SMILESO=C([C@@H](CO)C(F)(F)F)N1CCC(c2nncn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18F4N4O2/c18-12-1-3-13(4-2-12)25-10-22-23-15(25)11-5-7-24(8-6-11)16(27)14(9-26)17(19,20)21/h1-4,10-11,14,26H,5-9H2/t14-/m1/s1
InChIKeyQHHDJPJYVVZCSW-CQSZACIVSA-N
MW386.35 g/mol
LogP2.28
Rot. Bonds4

About (2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one

(2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one (PubChem CID 118166817) has the molecular formula C17H18F4N4O2 and a molecular weight of 386.35 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one
PubChem CID118166817
Molecular FormulaC17H18F4N4O2
Molecular Weight386.35 g/mol
Exact Mass386.14
IUPAC Name(2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one
SMILESO=C([C@@H](CO)C(F)(F)F)N1CCC(c2nncn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18F4N4O2/c18-12-1-3-13(4-2-12)25-10-22-23-15(25)11-5-7-24(8-6-11)16(27)14(9-26)17(19,20)21/h1-4,10-11,14,26H,5-9H2/t14-/m1/s1
InChIKeyQHHDJPJYVVZCSW-CQSZACIVSA-N
XLogP2.28
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one (CID 118166817) is (2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one is O=C([C@@H](CO)C(F)(F)F)N1CCC(c2nncn2-c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one?
The InChIKey is QHHDJPJYVVZCSW-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18F4N4O2/c18-12-1-3-13(4-2-12)25-10-22-23-15(25)11-5-7-24(8-6-11)16(27)14(9-26)17(19,20)21/h1-4,10-11,14,26H,5-9H2/t14-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one?
(2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one has a molecular weight of 386.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(hydroxymethyl)propan-1-one is sourced from PubChem (CID 118166817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).