3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

C23H19F3N6O2 — CID 70974679

IUPAC3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1C1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H19F3N6O2/c24-23(25,26)34-18-5-2-15(3-6-18)16-4-7-20-19(14-16)21(33)32(30-29-20)17-8-12-31(13-9-17)22-27-10-1-11-28-22/h1-7,10-11,14,17H,8-9,12-13H2
InChIKeyUQMIMGRSZZMLSM-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.99
Rot. Bonds4

About 3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (PubChem CID 70974679) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
PubChem CID70974679
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Name3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1C1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H19F3N6O2/c24-23(25,26)34-18-5-2-15(3-6-18)16-4-7-20-19(14-16)21(33)32(30-29-20)17-8-12-31(13-9-17)22-27-10-1-11-28-22/h1-7,10-11,14,17H,8-9,12-13H2
InChIKeyUQMIMGRSZZMLSM-UHFFFAOYSA-N
XLogP3.99
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (CID 70974679) is 3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is O=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1C1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The InChIKey is UQMIMGRSZZMLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c24-23(25,26)34-18-5-2-15(3-6-18)16-4-7-20-19(14-16)21(33)32(30-29-20)17-8-12-31(13-9-17)22-27-10-1-11-28-22/h1-7,10-11,14,17H,8-9,12-13H2.
What are the key properties of 3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one has a molecular weight of 468.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyrimidin-2-ylpiperidin-4-yl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 70974679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).