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

C21H18ClF3N4O — CID 90452406

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6S)-4,6-dimethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@@H]1c2nnn(-c3ccccc3)c2C[C@H](C)N1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C21H18ClF3N4O/c1-12-11-17-19(26-27-29(17)14-7-4-3-5-8-14)13(2)28(12)20(30)15-9-6-10-16(18(15)22)21(23,24)25/h3-10,12-13H,11H2,1-2H3/t12-,13+/m0/s1
InChIKeyINFKYEYKQNYCAE-QWHCGFSZSA-N
MW434.85 g/mol
LogP5.09
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6S)-4,6-dimethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 90452406) has the molecular formula C21H18ClF3N4O and a molecular weight of 434.85 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6S)-4,6-dimethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6S)-4,6-dimethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID90452406
Molecular FormulaC21H18ClF3N4O
Molecular Weight434.85 g/mol
Exact Mass434.11
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6S)-4,6-dimethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@@H]1c2nnn(-c3ccccc3)c2C[C@H](C)N1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C21H18ClF3N4O/c1-12-11-17-19(26-27-29(17)14-7-4-3-5-8-14)13(2)28(12)20(30)15-9-6-10-16(18(15)22)21(23,24)25/h3-10,12-13H,11H2,1-2H3/t12-,13+/m0/s1
InChIKeyINFKYEYKQNYCAE-QWHCGFSZSA-N
XLogP5.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6S)-4,6-dimethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [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) is [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6S)-4,6-dimethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6S)-4,6-dimethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6S)-4,6-dimethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is C[C@@H]1c2nnn(-c3ccccc3)c2C[C@H](C)N1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6S)-4,6-dimethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is INFKYEYKQNYCAE-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H18ClF3N4O/c1-12-11-17-19(26-27-29(17)14-7-4-3-5-8-14)13(2)28(12)20(30)15-9-6-10-16(18(15)22)21(23,24)25/h3-10,12-13H,11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6S)-4,6-dimethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6S)-4,6-dimethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 434.85 g/mol, XLogP of 5.09, 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,6S)-4,6-dimethyl-1-phenyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 90452406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).