(3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone

C16H18F2N4O2 — CID 91904961

IUPAC(3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone
SMILESCOCc1nncn1C1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H18F2N4O2/c1-24-9-15-20-19-10-22(15)12-4-6-21(7-5-12)16(23)11-2-3-13(17)14(18)8-11/h2-3,8,10,12H,4-7,9H2,1H3
InChIKeyFFKAVBAWIQUOOZ-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.18
Rot. Bonds4

About (3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone

(3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone (PubChem CID 91904961) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone
PubChem CID91904961
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name(3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone
SMILESCOCc1nncn1C1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H18F2N4O2/c1-24-9-15-20-19-10-22(15)12-4-6-21(7-5-12)16(23)11-2-3-13(17)14(18)8-11/h2-3,8,10,12H,4-7,9H2,1H3
InChIKeyFFKAVBAWIQUOOZ-UHFFFAOYSA-N
XLogP2.18
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone (CID 91904961) is (3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone is COCc1nncn1C1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone?
The InChIKey is FFKAVBAWIQUOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-24-9-15-20-19-10-22(15)12-4-6-21(7-5-12)16(23)11-2-3-13(17)14(18)8-11/h2-3,8,10,12H,4-7,9H2,1H3.
What are the key properties of (3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone?
(3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone has a molecular weight of 336.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[3-(methoxymethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91904961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).