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

C21H18ClF3N4O — CID 118950115

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-ethyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCCc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1
InChIInChI=1S/C21H18ClF3N4O/c1-2-16-26-27-19-18(13-7-4-3-5-8-13)29(12-11-28(16)19)20(30)14-9-6-10-15(17(14)22)21(23,24)25/h3-10,18H,2,11-12H2,1H3/t18-/m1/s1
InChIKeyACIARRDYJJFASA-GOSISDBHSA-N
MW434.85 g/mol
LogP4.76
Rot. Bonds3

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

[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-ethyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 118950115) has the molecular formula C21H18ClF3N4O and a molecular weight of 434.85 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-ethyl-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-ethyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID118950115
Molecular FormulaC21H18ClF3N4O
Molecular Weight434.85 g/mol
Exact Mass434.11
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-ethyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCCc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1
InChIInChI=1S/C21H18ClF3N4O/c1-2-16-26-27-19-18(13-7-4-3-5-8-13)29(12-11-28(16)19)20(30)14-9-6-10-15(17(14)22)21(23,24)25/h3-10,18H,2,11-12H2,1H3/t18-/m1/s1
InChIKeyACIARRDYJJFASA-GOSISDBHSA-N
XLogP4.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 54.76
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-ethyl-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-ethyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 118950115) is [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-ethyl-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-ethyl-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-ethyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CCc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-ethyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is ACIARRDYJJFASA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18ClF3N4O/c1-2-16-26-27-19-18(13-7-4-3-5-8-13)29(12-11-28(16)19)20(30)14-9-6-10-15(17(14)22)21(23,24)25/h3-10,18H,2,11-12H2,1H3/t18-/m1/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-ethyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-3-ethyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 434.85 g/mol, XLogP of 4.76, 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-ethyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 118950115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).