[2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

C20H15ClF4N4O — CID 86271401

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCC1c2nnn(-c3ccc(F)cc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H15ClF4N4O/c1-11-18-16(29(27-26-18)13-7-5-12(22)6-8-13)9-10-28(11)19(30)14-3-2-4-15(17(14)21)20(23,24)25/h2-8,11H,9-10H2,1H3
InChIKeyXLZGCNKHCRIVJC-UHFFFAOYSA-N
MW438.81 g/mol
LogP4.84
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 86271401) has the molecular formula C20H15ClF4N4O and a molecular weight of 438.81 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID86271401
Molecular FormulaC20H15ClF4N4O
Molecular Weight438.81 g/mol
Exact Mass438.09
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCC1c2nnn(-c3ccc(F)cc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H15ClF4N4O/c1-11-18-16(29(27-26-18)13-7-5-12(22)6-8-13)9-10-28(11)19(30)14-3-2-4-15(17(14)21)20(23,24)25/h2-8,11H,9-10H2,1H3
InChIKeyXLZGCNKHCRIVJC-UHFFFAOYSA-N
XLogP4.84
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.81
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 86271401) is [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is CC1c2nnn(-c3ccc(F)cc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is XLZGCNKHCRIVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N4O/c1-11-18-16(29(27-26-18)13-7-5-12(22)6-8-13)9-10-28(11)19(30)14-3-2-4-15(17(14)21)20(23,24)25/h2-8,11H,9-10H2,1H3.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 438.81 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 86271401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).