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

C21H17ClF4N4O — CID 90409176

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-1-(4-fluorophenyl)-4,6-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@@H]1Cc2c(nnn2-c2ccc(F)cc2)[C@@H](C)N1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C21H17ClF4N4O/c1-11-10-17-19(27-28-30(17)14-8-6-13(23)7-9-14)12(2)29(11)20(31)15-4-3-5-16(18(15)22)21(24,25)26/h3-9,11-12H,10H2,1-2H3/t11-,12-/m1/s1
InChIKeyOILNQGIYLDGWDH-VXGBXAGGSA-N
MW452.84 g/mol
LogP5.23
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-1-(4-fluorophenyl)-4,6-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 90409176) has the molecular formula C21H17ClF4N4O and a molecular weight of 452.84 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-1-(4-fluorophenyl)-4,6-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-1-(4-fluorophenyl)-4,6-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID90409176
Molecular FormulaC21H17ClF4N4O
Molecular Weight452.84 g/mol
Exact Mass452.10
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-1-(4-fluorophenyl)-4,6-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@@H]1Cc2c(nnn2-c2ccc(F)cc2)[C@@H](C)N1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C21H17ClF4N4O/c1-11-10-17-19(27-28-30(17)14-8-6-13(23)7-9-14)12(2)29(11)20(31)15-4-3-5-16(18(15)22)21(24,25)26/h3-9,11-12H,10H2,1-2H3/t11-,12-/m1/s1
InChIKeyOILNQGIYLDGWDH-VXGBXAGGSA-N
XLogP5.23
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 ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
CID 86271009
[2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
CID 86271853
[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-6-methyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90410598
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6S)-4,6-dimethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90452406
US10112937, Example 420
CID 90456097
US11839663, Example 1
CID 156199314
[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-m-tolyl-methanone
CID 645649
5-[(2,3-dichlorophenyl)carbonyl]-1-phenyl-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[4,5-c]pyridine
CID 86270818
5-{[2-chloro-3-(trifluoromethyl)phenyl]carbonyl}-1-phenyl-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[4,5-c]pyridine
CID 86270910
[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
CID 86271012
[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(6-fluoropyridin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 86271207
[2-chloro-3-(trifluoromethyl)phenyl]-[1-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 86271401

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-1-(4-fluorophenyl)-4,6-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-1-(4-fluorophenyl)-4,6-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 90409176) is [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-1-(4-fluorophenyl)-4,6-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-1-(4-fluorophenyl)-4,6-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-1-(4-fluorophenyl)-4,6-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is C[C@@H]1Cc2c(nnn2-c2ccc(F)cc2)[C@@H](C)N1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-1-(4-fluorophenyl)-4,6-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is OILNQGIYLDGWDH-VXGBXAGGSA-N. The full InChI is InChI=1S/C21H17ClF4N4O/c1-11-10-17-19(27-28-30(17)14-8-6-13(23)7-9-14)12(2)29(11)20(31)15-4-3-5-16(18(15)22)21(24,25)26/h3-9,11-12H,10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-1-(4-fluorophenyl)-4,6-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-1-(4-fluorophenyl)-4,6-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 452.84 g/mol, XLogP of 5.23, 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]-[(4R,6R)-1-(4-fluorophenyl)-4,6-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 90409176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).