3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one

C22H12ClF5N2O — CID 44610085

IUPAC3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one
SMILESO=c1c(-c2cc(Cl)cc(C(F)(F)F)c2)nn(Cc2ccc(F)cc2F)c2ccccc12
InChIInChI=1S/C22H12ClF5N2O/c23-15-8-13(7-14(9-15)22(26,27)28)20-21(31)17-3-1-2-4-19(17)30(29-20)11-12-5-6-16(24)10-18(12)25/h1-10H,11H2
InChIKeyIHVSEEFSEIHIBH-UHFFFAOYSA-N
MW450.79 g/mol
LogP6.06
Rot. Bonds3

About 3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one

3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one (PubChem CID 44610085) has the molecular formula C22H12ClF5N2O and a molecular weight of 450.79 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one
PubChem CID44610085
Molecular FormulaC22H12ClF5N2O
Molecular Weight450.79 g/mol
Exact Mass450.06
IUPAC Name3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one
SMILESO=c1c(-c2cc(Cl)cc(C(F)(F)F)c2)nn(Cc2ccc(F)cc2F)c2ccccc12
InChIInChI=1S/C22H12ClF5N2O/c23-15-8-13(7-14(9-15)22(26,27)28)20-21(31)17-3-1-2-4-19(17)30(29-20)11-12-5-6-16(24)10-18(12)25/h1-10H,11H2
InChIKeyIHVSEEFSEIHIBH-UHFFFAOYSA-N
XLogP6.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one
CID 44609472
1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one
CID 44610403
3-(2,3-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one
CID 44609933
7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one
CID 87258920
1-[(2,4-difluorophenyl)methyl]-7-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one
CID 67073111
3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole
CID 87240411
2-[1-[(2,4-difluorophenyl)methyl]indazol-3-yl]pyridin-4-amine
CID 118875149
[5-[1-[(2,4-difluorophenyl)methyl]indazol-3-yl]furan-2-yl]methanol
CID 90666918
1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 58796837
1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazole-3-carbohydrazide
CID 11523569
(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 11523788
3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
CID 66888344

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one (CID 44610085) is 3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one is O=c1c(-c2cc(Cl)cc(C(F)(F)F)c2)nn(Cc2ccc(F)cc2F)c2ccccc12.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one?
The InChIKey is IHVSEEFSEIHIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF5N2O/c23-15-8-13(7-14(9-15)22(26,27)28)20-21(31)17-3-1-2-4-19(17)30(29-20)11-12-5-6-16(24)10-18(12)25/h1-10H,11H2.
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one?
3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one has a molecular weight of 450.79 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one is sourced from PubChem (CID 44610085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).