3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one

C19H14F4N4O — CID 170311847

IUPAC3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one
SMILESO=C1CCCc2nnn(-c3cc(Cc4cc(F)cc(C(F)(F)F)c4)ccn3)c21
InChIInChI=1S/C19H14F4N4O/c20-14-8-12(7-13(10-14)19(21,22)23)6-11-4-5-24-17(9-11)27-18-15(25-26-27)2-1-3-16(18)28/h4-5,7-10H,1-3,6H2
InChIKeyPXUXWOYUAXXTLD-UHFFFAOYSA-N
MW390.34 g/mol
LogP3.93
Rot. Bonds3

About 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one

3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one (PubChem CID 170311847) has the molecular formula C19H14F4N4O and a molecular weight of 390.34 g/mol. Its IUPAC name is 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one.

Molecular Properties

Compound Name3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one
PubChem CID170311847
Molecular FormulaC19H14F4N4O
Molecular Weight390.34 g/mol
Exact Mass390.11
IUPAC Name3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one
SMILESO=C1CCCc2nnn(-c3cc(Cc4cc(F)cc(C(F)(F)F)c4)ccn3)c21
InChIInChI=1S/C19H14F4N4O/c20-14-8-12(7-13(10-14)19(21,22)23)6-11-4-5-24-17(9-11)27-18-15(25-26-27)2-1-3-16(18)28/h4-5,7-10H,1-3,6H2
InChIKeyPXUXWOYUAXXTLD-UHFFFAOYSA-N
XLogP3.93
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one?
The IUPAC name of 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one (CID 170311847) is 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one.
What is the SMILES notation for 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one?
The canonical SMILES for 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one is O=C1CCCc2nnn(-c3cc(Cc4cc(F)cc(C(F)(F)F)c4)ccn3)c21.
What is the InChIKey of 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one?
The InChIKey is PXUXWOYUAXXTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O/c20-14-8-12(7-13(10-14)19(21,22)23)6-11-4-5-24-17(9-11)27-18-15(25-26-27)2-1-3-16(18)28/h4-5,7-10H,1-3,6H2.
What are the key properties of 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one?
3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one has a molecular weight of 390.34 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one is sourced from PubChem (CID 170311847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).