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

C23H22ClF3N4O — CID 155522112

IUPAC[(8R)-3-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESCCCCc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1
InChIInChI=1S/C23H22ClF3N4O/c1-2-3-12-18-28-29-21-20(15-8-5-4-6-9-15)31(14-13-30(18)21)22(32)16-10-7-11-17(19(16)24)23(25,26)27/h4-11,20H,2-3,12-14H2,1H3/t20-/m1/s1
InChIKeyBBZLWTBYRCYMJK-HXUWFJFHSA-N
MW462.90 g/mol
LogP5.54
Rot. Bonds5

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

[(8R)-3-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 155522112) has the molecular formula C23H22ClF3N4O and a molecular weight of 462.90 g/mol. Its IUPAC name is [(8R)-3-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(8R)-3-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
PubChem CID155522112
Molecular FormulaC23H22ClF3N4O
Molecular Weight462.90 g/mol
Exact Mass462.14
IUPAC Name[(8R)-3-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
SMILESCCCCc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1
InChIInChI=1S/C23H22ClF3N4O/c1-2-3-12-18-28-29-21-20(15-8-5-4-6-9-15)31(14-13-30(18)21)22(32)16-10-7-11-17(19(16)24)23(25,26)27/h4-11,20H,2-3,12-14H2,1H3/t20-/m1/s1
InChIKeyBBZLWTBYRCYMJK-HXUWFJFHSA-N
XLogP5.54
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.90
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(8R)-3-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(8R)-3-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone (CID 155522112) is [(8R)-3-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(8R)-3-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(8R)-3-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is CCCCc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1.
What is the InChIKey of [(8R)-3-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is BBZLWTBYRCYMJK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22ClF3N4O/c1-2-3-12-18-28-29-21-20(15-8-5-4-6-9-15)31(14-13-30(18)21)22(32)16-10-7-11-17(19(16)24)23(25,26)27/h4-11,20H,2-3,12-14H2,1H3/t20-/m1/s1.
What are the key properties of [(8R)-3-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone?
[(8R)-3-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 462.90 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-3-butyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 155522112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).