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

C17H18F4N4O2 — CID 118166822

IUPAC(2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@](O)(C(=O)N1CCC(c2nncn2-c2ccc(F)cc2)CC1)C(F)(F)F
InChIInChI=1S/C17H18F4N4O2/c1-16(27,17(19,20)21)15(26)24-8-6-11(7-9-24)14-23-22-10-25(14)13-4-2-12(18)3-5-13/h2-5,10-11,27H,6-9H2,1H3/t16-/m1/s1
InChIKeyXECSMNQNLIOLNZ-MRXNPFEDSA-N
MW386.35 g/mol
LogP2.43
Rot. Bonds3

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

(2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 118166822) 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-hydroxy-2-methylpropan-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-hydroxy-2-methylpropan-1-one
PubChem CID118166822
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-hydroxy-2-methylpropan-1-one
SMILESC[C@@](O)(C(=O)N1CCC(c2nncn2-c2ccc(F)cc2)CC1)C(F)(F)F
InChIInChI=1S/C17H18F4N4O2/c1-16(27,17(19,20)21)15(26)24-8-6-11(7-9-24)14-23-22-10-25(14)13-4-2-12(18)3-5-13/h2-5,10-11,27H,6-9H2,1H3/t16-/m1/s1
InChIKeyXECSMNQNLIOLNZ-MRXNPFEDSA-N
XLogP2.43
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 52.43
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-hydroxy-2-methylpropan-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-hydroxy-2-methylpropan-1-one (CID 118166822) is (2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-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-hydroxy-2-methylpropan-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-hydroxy-2-methylpropan-1-one is C[C@@](O)(C(=O)N1CCC(c2nncn2-c2ccc(F)cc2)CC1)C(F)(F)F.
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-hydroxy-2-methylpropan-1-one?
The InChIKey is XECSMNQNLIOLNZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18F4N4O2/c1-16(27,17(19,20)21)15(26)24-8-6-11(7-9-24)14-23-22-10-25(14)13-4-2-12(18)3-5-13/h2-5,10-11,27H,6-9H2,1H3/t16-/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-hydroxy-2-methylpropan-1-one?
(2R)-3,3,3-trifluoro-1-[4-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 386.35 g/mol, XLogP of 2.43, 3 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-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 118166822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).