[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;(2,4-dichlorophenyl)-(4-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone

C38H31Cl3F4N10O2 — CID 90410241

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;(2,4-dichlorophenyl)-(4-methyl-1-pyrimidin-2-yl-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;(2,4-dichlorophenyl)-(4-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone (PubChem CID 90410241) has the molecular formula C38H31Cl3F4N10O2 and a molecular weight of 842.08 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;(2,4-dichlorophenyl)-(4-methyl-1-pyrimidin-2-yl-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;(2,4-dichlorophenyl)-(4-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone
• PubChem CID: 90410241
• Molecular Formula: C38H31Cl3F4N10O2
• Molecular Weight: 842.08 g/mol
• Exact Mass: 840.16
• 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;(2,4-dichlorophenyl)-(4-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone
• SMILES: CC1c2nnn(-c3ncccn3)c2CCN1C(=O)c1ccc(Cl)cc1Cl.C[C@@H]1Cc2c(nnn2-c2ccc(F)cc2)[C@@H](C)N1C(=O)c1cccc(C(F)(F)F)c1Cl
• InChI: InChI=1S/C21H17ClF4N4O.C17H14Cl2N6O/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;1-10-15-14(25(23-22-15)17-20-6-2-7-21-17)5-8-24(10)16(26)12-4-3-11(18)9-13(12)19/h3-9,11-12H,10H2,1-2H3;2-4,6-7,9-10H,5,8H2,1H3/t11-,12-;/m1./s1
• InChIKey: IJUCVZDMJXGRDJ-MNMPKAIFSA-N
• XLogP: 8.35
• TPSA: 127.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.08
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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;(2,4-dichlorophenyl)-(4-methyl-1-pyrimidin-2-yl-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;(2,4-dichlorophenyl)-(4-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone (CID 90410241) 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;(2,4-dichlorophenyl)-(4-methyl-1-pyrimidin-2-yl-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;(2,4-dichlorophenyl)-(4-methyl-1-pyrimidin-2-yl-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;(2,4-dichlorophenyl)-(4-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone is CC1c2nnn(-c3ncccn3)c2CCN1C(=O)c1ccc(Cl)cc1Cl.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;(2,4-dichlorophenyl)-(4-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone?

The InChIKey is IJUCVZDMJXGRDJ-MNMPKAIFSA-N. The full InChI is InChI=1S/C21H17ClF4N4O.C17H14Cl2N6O/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;1-10-15-14(25(23-22-15)17-20-6-2-7-21-17)5-8-24(10)16(26)12-4-3-11(18)9-13(12)19/h3-9,11-12H,10H2,1-2H3;2-4,6-7,9-10H,5,8H2,1H3/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;(2,4-dichlorophenyl)-(4-methyl-1-pyrimidin-2-yl-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;(2,4-dichlorophenyl)-(4-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 842.08 g/mol, XLogP of 8.35, 4 rotatable bonds, 0 hydrogen bond donors, and 10 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;(2,4-dichlorophenyl)-(4-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 90410241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).