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

C20H13ClF6N4O — CID 118950451

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2C(F)(F)F)[C@H]1c1ccccc1
InChIInChI=1S/C20H13ClF6N4O/c21-14-12(7-4-8-13(14)19(22,23)24)17(32)30-9-10-31-16(28-29-18(31)20(25,26)27)15(30)11-5-2-1-3-6-11/h1-8,15H,9-10H2/t15-/m1/s1
InChIKeyOJHQUOGNBLXVTC-OAHLLOKOSA-N
MW474.79 g/mol
LogP5.21
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 118950451) has the molecular formula C20H13ClF6N4O and a molecular weight of 474.79 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-phenyl-3-(trifluoromethyl)-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)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID118950451
Molecular FormulaC20H13ClF6N4O
Molecular Weight474.79 g/mol
Exact Mass474.07
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2C(F)(F)F)[C@H]1c1ccccc1
InChIInChI=1S/C20H13ClF6N4O/c21-14-12(7-4-8-13(14)19(22,23)24)17(32)30-9-10-31-16(28-29-18(31)20(25,26)27)15(30)11-5-2-1-3-6-11/h1-8,15H,9-10H2/t15-/m1/s1
InChIKeyOJHQUOGNBLXVTC-OAHLLOKOSA-N
XLogP5.21
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.79
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-phenyl-3-(trifluoromethyl)-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)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 118950451) is [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-phenyl-3-(trifluoromethyl)-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)-8-phenyl-3-(trifluoromethyl)-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)-8-phenyl-3-(trifluoromethyl)-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(nnc2C(F)(F)F)[C@H]1c1ccccc1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is OJHQUOGNBLXVTC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H13ClF6N4O/c21-14-12(7-4-8-13(14)19(22,23)24)17(32)30-9-10-31-16(28-29-18(31)20(25,26)27)15(30)11-5-2-1-3-6-11/h1-8,15H,9-10H2/t15-/m1/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 474.79 g/mol, XLogP of 5.21, 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]-[(8R)-8-phenyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 118950451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).