1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one

C19H16F4N4O — CID 162739813

IUPAC1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one
SMILESO=C1CCCC2=C1NNN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C19H16F4N4O/c20-14-8-12(7-13(10-14)19(21,22)23)6-11-4-5-24-17(9-11)27-15-2-1-3-16(28)18(15)25-26-27/h4-5,7-10,25-26H,1-3,6H2
InChIKeyFJPRKMQNXDAWCF-UHFFFAOYSA-N
MW392.36 g/mol
LogP3.62
Rot. Bonds3

About 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one

1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one (PubChem CID 162739813) has the molecular formula C19H16F4N4O and a molecular weight of 392.36 g/mol. Its IUPAC name is 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one.

Molecular Properties

Compound Name1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one
PubChem CID162739813
Molecular FormulaC19H16F4N4O
Molecular Weight392.36 g/mol
Exact Mass392.13
IUPAC Name1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one
SMILESO=C1CCCC2=C1NNN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C19H16F4N4O/c20-14-8-12(7-13(10-14)19(21,22)23)6-11-4-5-24-17(9-11)27-15-2-1-3-16(28)18(15)25-26-27/h4-5,7-10,25-26H,1-3,6H2
InChIKeyFJPRKMQNXDAWCF-UHFFFAOYSA-N
XLogP3.62
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one?
The IUPAC name of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one (CID 162739813) is 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one.
What is the SMILES notation for 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one?
The canonical SMILES for 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one is O=C1CCCC2=C1NNN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one?
The InChIKey is FJPRKMQNXDAWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O/c20-14-8-12(7-13(10-14)19(21,22)23)6-11-4-5-24-17(9-11)27-15-2-1-3-16(28)18(15)25-26-27/h4-5,7-10,25-26H,1-3,6H2.
What are the key properties of 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one?
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one has a molecular weight of 392.36 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one is sourced from PubChem (CID 162739813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).