2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone

C20H19F3N4O — CID 1469595

IUPAC2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C20H19F3N4O/c21-20(22,23)15-6-7-18-17(13-15)24-25-27(18)16-8-10-26(11-9-16)19(28)12-14-4-2-1-3-5-14/h1-7,13,16H,8-12H2
InChIKeyXPIYGEYYGDWCKS-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.86
Rot. Bonds3

About 2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone

2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 1469595) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone
PubChem CID1469595
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C20H19F3N4O/c21-20(22,23)15-6-7-18-17(13-15)24-25-27(18)16-8-10-26(11-9-16)19(28)12-14-4-2-1-3-5-14/h1-7,13,16H,8-12H2
InChIKeyXPIYGEYYGDWCKS-UHFFFAOYSA-N
XLogP3.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone (CID 1469595) is 2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone is O=C(Cc1ccccc1)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of 2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is XPIYGEYYGDWCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O/c21-20(22,23)15-6-7-18-17(13-15)24-25-27(18)16-8-10-26(11-9-16)19(28)12-14-4-2-1-3-5-14/h1-7,13,16H,8-12H2.
What are the key properties of 2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone?
2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 388.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 1469595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).