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

C22H18ClF3N4O — CID 118949526

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-cyclopropyl-8-phenyl-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)nnc2[C@H]1c1ccccc1
InChIInChI=1S/C22H18ClF3N4O/c23-17-15(7-4-8-16(17)22(24,25)26)21(31)29-11-12-30-19(14-9-10-14)27-28-20(30)18(29)13-5-2-1-3-6-13/h1-8,14,18H,9-12H2/t18-/m1/s1
InChIKeyROFJGLWXJONZPU-GOSISDBHSA-N
MW446.86 g/mol
LogP5.07
Rot. Bonds3

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

[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-cyclopropyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 118949526) has the molecular formula C22H18ClF3N4O and a molecular weight of 446.86 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-cyclopropyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-cyclopropyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID118949526
Molecular FormulaC22H18ClF3N4O
Molecular Weight446.86 g/mol
Exact Mass446.11
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-cyclopropyl-8-phenyl-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)nnc2[C@H]1c1ccccc1
InChIInChI=1S/C22H18ClF3N4O/c23-17-15(7-4-8-16(17)22(24,25)26)21(31)29-11-12-30-19(14-9-10-14)27-28-20(30)18(29)13-5-2-1-3-6-13/h1-8,14,18H,9-12H2/t18-/m1/s1
InChIKeyROFJGLWXJONZPU-GOSISDBHSA-N
XLogP5.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.86
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-cyclopropyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-cyclopropyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 118949526) is [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-cyclopropyl-8-phenyl-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]-[(8R)-3-cyclopropyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-cyclopropyl-8-phenyl-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)nnc2[C@H]1c1ccccc1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-cyclopropyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is ROFJGLWXJONZPU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H18ClF3N4O/c23-17-15(7-4-8-16(17)22(24,25)26)21(31)29-11-12-30-19(14-9-10-14)27-28-20(30)18(29)13-5-2-1-3-6-13/h1-8,14,18H,9-12H2/t18-/m1/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-cyclopropyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-cyclopropyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 446.86 g/mol, XLogP of 5.07, 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]-[(8R)-3-cyclopropyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 118949526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).