[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

C22H17ClF4N4O — CID 118950162

IUPAC[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
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(C3CC3)nnc2C1c1ccc(F)cc1
InChIInChI=1S/C22H17ClF4N4O/c23-17-15(2-1-3-16(17)22(25,26)27)21(32)30-10-11-31-19(13-4-5-13)28-29-20(31)18(30)12-6-8-14(24)9-7-12/h1-3,6-9,13,18H,4-5,10-11H2
InChIKeyXOVFDQZVZNCDOR-UHFFFAOYSA-N
MW464.85 g/mol
LogP5.21
Rot. Bonds3

About [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

[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 (PubChem CID 118950162) has the molecular formula C22H17ClF4N4O and a molecular weight of 464.85 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118950162
Molecular FormulaC22H17ClF4N4O
Molecular Weight464.85 g/mol
Exact Mass464.10
IUPAC Name[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
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(C3CC3)nnc2C1c1ccc(F)cc1
InChIInChI=1S/C22H17ClF4N4O/c23-17-15(2-1-3-16(17)22(25,26)27)21(32)30-10-11-31-19(13-4-5-13)28-29-20(31)18(30)12-6-8-14(24)9-7-12/h1-3,6-9,13,18H,4-5,10-11H2
InChIKeyXOVFDQZVZNCDOR-UHFFFAOYSA-N
XLogP5.21
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.85
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118950346
[2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone
CID 139397161
[(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
[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(8R)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950324
[2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 162567769
[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]-morpholin-4-ylmethanone
CID 164892562
[2-chloro-3-(trifluoromethyl)phenyl]-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118949575
[2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone
CID 139397084
[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-cyclopropyl-8-(4-fluorophenyl)-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-cyclopropyl-8-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 118950162) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(C3CC3)nnc2C1c1ccc(F)cc1.
What is the InChIKey of [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?
The InChIKey is XOVFDQZVZNCDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O/c23-17-15(2-1-3-16(17)22(25,26)27)21(32)30-10-11-31-19(13-4-5-13)28-29-20(31)18(30)12-6-8-14(24)9-7-12/h1-3,6-9,13,18H,4-5,10-11H2.
What are the key properties of [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?
[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 has a molecular weight of 464.85 g/mol, XLogP of 5.21, 3 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-cyclopropyl-8-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 118950162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).