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

C22H21ClF3N5O — CID 163525400

IUPAC1-[2-chloro-3-(trifluoromethyl)phenyl]-2-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCc1cc(C)nc(-n2nnc3c2CCN(CC(=O)c2cccc(C(F)(F)F)c2Cl)C3C)c1
InChIInChI=1S/C22H21ClF3N5O/c1-12-9-13(2)27-19(10-12)31-17-7-8-30(14(3)21(17)28-29-31)11-18(32)15-5-4-6-16(20(15)23)22(24,25)26/h4-6,9-10,14H,7-8,11H2,1-3H3
InChIKeyDOHQHVWIJBHUSQ-UHFFFAOYSA-N
MW463.89 g/mol
LogP4.75
Rot. Bonds4

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

1-[2-chloro-3-(trifluoromethyl)phenyl]-2-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 163525400) has the molecular formula C22H21ClF3N5O and a molecular weight of 463.89 g/mol. Its IUPAC name is 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-3-(trifluoromethyl)phenyl]-2-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
PubChem CID163525400
Molecular FormulaC22H21ClF3N5O
Molecular Weight463.89 g/mol
Exact Mass463.14
IUPAC Name1-[2-chloro-3-(trifluoromethyl)phenyl]-2-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCc1cc(C)nc(-n2nnc3c2CCN(CC(=O)c2cccc(C(F)(F)F)c2Cl)C3C)c1
InChIInChI=1S/C22H21ClF3N5O/c1-12-9-13(2)27-19(10-12)31-17-7-8-30(14(3)21(17)28-29-31)11-18(32)15-5-4-6-16(20(15)23)22(24,25)26/h4-6,9-10,14H,7-8,11H2,1-3H3
InChIKeyDOHQHVWIJBHUSQ-UHFFFAOYSA-N
XLogP4.75
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chloro-3-methylphenyl)-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90452413
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-(5-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90409555
[2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90459860
[2-chloro-3-(trifluoromethyl)phenyl]-[1-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90408562
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-1-(4-ethylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90409342
[2-chloro-3-(trifluoromethyl)phenyl]-[(4S,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90408836
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 172796814
[2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118950346
[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 118875618
[2-chloro-3-(trifluoromethyl)phenyl]-(3-fluoro-5-methylphenyl)methanone
CID 174965122
[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118950416
[2-chloro-3-(trifluoromethyl)phenyl]-[(8S)-3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950414

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone (CID 163525400) is 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone is Cc1cc(C)nc(-n2nnc3c2CCN(CC(=O)c2cccc(C(F)(F)F)c2Cl)C3C)c1.
What is the InChIKey of 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is DOHQHVWIJBHUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O/c1-12-9-13(2)27-19(10-12)31-17-7-8-30(14(3)21(17)28-29-31)11-18(32)15-5-4-6-16(20(15)23)22(24,25)26/h4-6,9-10,14H,7-8,11H2,1-3H3.
What are the key properties of 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
1-[2-chloro-3-(trifluoromethyl)phenyl]-2-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 463.89 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-(trifluoromethyl)phenyl]-2-[1-(4,6-dimethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 163525400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).