[2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

C20H22ClF3N4O — CID 118950346

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCC1c2nnc(C3CCCCC3)n2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H22ClF3N4O/c1-12-17-25-26-18(13-6-3-2-4-7-13)28(17)11-10-27(12)19(29)14-8-5-9-15(16(14)21)20(22,23)24/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3
InChIKeyLZWRWGLXFWYQSP-UHFFFAOYSA-N
MW426.87 g/mol
LogP5.22
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

[2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 118950346) has the molecular formula C20H22ClF3N4O and a molecular weight of 426.87 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
PubChem CID118950346
Molecular FormulaC20H22ClF3N4O
Molecular Weight426.87 g/mol
Exact Mass426.14
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCC1c2nnc(C3CCCCC3)n2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H22ClF3N4O/c1-12-17-25-26-18(13-6-3-2-4-7-13)28(17)11-10-27(12)19(29)14-8-5-9-15(16(14)21)20(22,23)24/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3
InChIKeyLZWRWGLXFWYQSP-UHFFFAOYSA-N
XLogP5.22
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(8R)-3-cyclopropyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2,3-dichlorophenyl)methanone
CID 118950326
[2-chloro-3-(trifluoromethyl)phenyl]-[3-cyclopropyl-8-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950162
[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
[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-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
3-cyclopentyl-N,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 126803581
[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
[5-amino-6-methyl-4-(pyrimidin-5-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 134547343
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cycloheptyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 90402403
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone
CID 79883942
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-fluoropyrimidin-2-yl)-7-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
CID 90408792

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The IUPAC name of [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) is [2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is CC1c2nnc(C3CCCCC3)n2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The InChIKey is LZWRWGLXFWYQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O/c1-12-17-25-26-18(13-6-3-2-4-7-13)28(17)11-10-27(12)19(29)14-8-5-9-15(16(14)21)20(22,23)24/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone has a molecular weight of 426.87 g/mol, XLogP of 5.22, 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]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 118950346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).