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

C21H17ClF4N4O — CID 90408731

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4,7-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCC1CN(C(=O)c2cccc(C(F)(F)F)c2Cl)C(C)c2nnn(-c3ccc(F)cc3)c21
InChIInChI=1S/C21H17ClF4N4O/c1-11-10-29(20(31)15-4-3-5-16(17(15)22)21(24,25)26)12(2)18-19(11)30(28-27-18)14-8-6-13(23)7-9-14/h3-9,11-12H,10H2,1-2H3
InChIKeyKXMGDGTYTBHSTB-UHFFFAOYSA-N
MW452.84 g/mol
LogP5.40
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4,7-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 90408731) has the molecular formula C21H17ClF4N4O and a molecular weight of 452.84 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4,7-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4,7-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID90408731
Molecular FormulaC21H17ClF4N4O
Molecular Weight452.84 g/mol
Exact Mass452.10
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4,7-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCC1CN(C(=O)c2cccc(C(F)(F)F)c2Cl)C(C)c2nnn(-c3ccc(F)cc3)c21
InChIInChI=1S/C21H17ClF4N4O/c1-11-10-29(20(31)15-4-3-5-16(17(15)22)21(24,25)26)12(2)18-19(11)30(28-27-18)14-8-6-13(23)7-9-14/h3-9,11-12H,10H2,1-2H3
InChIKeyKXMGDGTYTBHSTB-UHFFFAOYSA-N
XLogP5.40
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.84
LogP ≤ 55.40
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)-4,7-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4,7-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 90408731) is [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4,7-dimethyl-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)-4,7-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4,7-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is CC1CN(C(=O)c2cccc(C(F)(F)F)c2Cl)C(C)c2nnn(-c3ccc(F)cc3)c21.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4,7-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is KXMGDGTYTBHSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O/c1-11-10-29(20(31)15-4-3-5-16(17(15)22)21(24,25)26)12(2)18-19(11)30(28-27-18)14-8-6-13(23)7-9-14/h3-9,11-12H,10H2,1-2H3.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4,7-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4,7-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 452.84 g/mol, XLogP of 5.40, 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)-4,7-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 90408731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).