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

C21H20F2N4O — CID 66681746

IUPAC(4-benzylpiperidin-1-yl)-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]methanone
SMILESO=C(N1CCC(Cc2ccccc2)CC1)n1cnc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C21H20F2N4O/c22-17-6-7-18(19(23)13-17)20-24-14-27(25-20)21(28)26-10-8-16(9-11-26)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2
InChIKeyWXGVCVFZJQRRNF-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.15
Rot. Bonds3

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

(4-benzylpiperidin-1-yl)-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]methanone (PubChem CID 66681746) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]methanone
PubChem CID66681746
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name(4-benzylpiperidin-1-yl)-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]methanone
SMILESO=C(N1CCC(Cc2ccccc2)CC1)n1cnc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C21H20F2N4O/c22-17-6-7-18(19(23)13-17)20-24-14-27(25-20)21(28)26-10-8-16(9-11-26)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2
InChIKeyWXGVCVFZJQRRNF-UHFFFAOYSA-N
XLogP4.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]methanone (CID 66681746) is (4-benzylpiperidin-1-yl)-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]methanone is O=C(N1CCC(Cc2ccccc2)CC1)n1cnc(-c2ccc(F)cc2F)n1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]methanone?
The InChIKey is WXGVCVFZJQRRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c22-17-6-7-18(19(23)13-17)20-24-14-27(25-20)21(28)26-10-8-16(9-11-26)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]methanone?
(4-benzylpiperidin-1-yl)-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]methanone has a molecular weight of 382.41 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 66681746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).