(3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone

C16H18F2N4O2 — CID 31043797

IUPAC(3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCC(Cn2cc(CO)nn2)CC1
InChIInChI=1S/C16H18F2N4O2/c17-14-2-1-12(7-15(14)18)16(24)21-5-3-11(4-6-21)8-22-9-13(10-23)19-20-22/h1-2,7,9,11,23H,3-6,8,10H2
InChIKeyXYQDDMBYPWIGSW-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.60
Rot. Bonds4

About (3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone

(3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 31043797) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID31043797
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name(3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCC(Cn2cc(CO)nn2)CC1
InChIInChI=1S/C16H18F2N4O2/c17-14-2-1-12(7-15(14)18)16(24)21-5-3-11(4-6-21)8-22-9-13(10-23)19-20-22/h1-2,7,9,11,23H,3-6,8,10H2
InChIKeyXYQDDMBYPWIGSW-UHFFFAOYSA-N
XLogP1.60
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone (CID 31043797) is (3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1)N1CCC(Cn2cc(CO)nn2)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is XYQDDMBYPWIGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c17-14-2-1-12(7-15(14)18)16(24)21-5-3-11(4-6-21)8-22-9-13(10-23)19-20-22/h1-2,7,9,11,23H,3-6,8,10H2.
What are the key properties of (3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
(3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 336.34 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 31043797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).