3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide

C22H14F3N3O2 — CID 2822747

IUPAC3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1c(-c2ccccc2)nnc2ccccc12
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)30-16-12-10-15(11-13-16)26-21(29)19-17-8-4-5-9-18(17)27-28-20(19)14-6-2-1-3-7-14/h1-13H,(H,26,29)
InChIKeyRLIYPYDPMZNUAC-UHFFFAOYSA-N
MW409.37 g/mol
LogP5.45
Rot. Bonds4

About 3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide

3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide (PubChem CID 2822747) has the molecular formula C22H14F3N3O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide
PubChem CID2822747
Molecular FormulaC22H14F3N3O2
Molecular Weight409.37 g/mol
Exact Mass409.10
IUPAC Name3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1c(-c2ccccc2)nnc2ccccc12
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)30-16-12-10-15(11-13-16)26-21(29)19-17-8-4-5-9-18(17)27-28-20(19)14-6-2-1-3-7-14/h1-13H,(H,26,29)
InChIKeyRLIYPYDPMZNUAC-UHFFFAOYSA-N
XLogP5.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.37
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide?
The IUPAC name of 3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide (CID 2822747) is 3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide.
What is the SMILES notation for 3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide?
The canonical SMILES for 3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1c(-c2ccccc2)nnc2ccccc12.
What is the InChIKey of 3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide?
The InChIKey is RLIYPYDPMZNUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O2/c23-22(24,25)30-16-12-10-15(11-13-16)26-21(29)19-17-8-4-5-9-18(17)27-28-20(19)14-6-2-1-3-7-14/h1-13H,(H,26,29).
What are the key properties of 3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide?
3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[4-(trifluoromethoxy)phenyl]cinnoline-4-carboxamide is sourced from PubChem (CID 2822747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).