7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one

C21H17F3N2O — CID 23086671

IUPAC7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one
SMILESO=C1CC(c2ccccc2)CC2=C1CC(c1cccc(C(F)(F)F)c1)=NN2
InChIInChI=1S/C21H17F3N2O/c22-21(23,24)16-8-4-7-14(9-16)18-12-17-19(26-25-18)10-15(11-20(17)27)13-5-2-1-3-6-13/h1-9,15,26H,10-12H2
InChIKeyKORPDEURNZTAMO-UHFFFAOYSA-N
MW370.37 g/mol
LogP4.80
Rot. Bonds2

About 7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one

7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one (PubChem CID 23086671) has the molecular formula C21H17F3N2O and a molecular weight of 370.37 g/mol. Its IUPAC name is 7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one.

Molecular Properties

Compound Name7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one
PubChem CID23086671
Molecular FormulaC21H17F3N2O
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one
SMILESO=C1CC(c2ccccc2)CC2=C1CC(c1cccc(C(F)(F)F)c1)=NN2
InChIInChI=1S/C21H17F3N2O/c22-21(23,24)16-8-4-7-14(9-16)18-12-17-19(26-25-18)10-15(11-20(17)27)13-5-2-1-3-6-13/h1-9,15,26H,10-12H2
InChIKeyKORPDEURNZTAMO-UHFFFAOYSA-N
XLogP4.80
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one?
The IUPAC name of 7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one (CID 23086671) is 7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one.
What is the SMILES notation for 7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one?
The canonical SMILES for 7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one is O=C1CC(c2ccccc2)CC2=C1CC(c1cccc(C(F)(F)F)c1)=NN2.
What is the InChIKey of 7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one?
The InChIKey is KORPDEURNZTAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O/c22-21(23,24)16-8-4-7-14(9-16)18-12-17-19(26-25-18)10-15(11-20(17)27)13-5-2-1-3-6-13/h1-9,15,26H,10-12H2.
What are the key properties of 7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one?
7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one has a molecular weight of 370.37 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one is sourced from PubChem (CID 23086671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).