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

C22H11ClF6N2O — CID 87258920

IUPAC7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one
SMILESO=c1c(-c2cccc(F)c2C(F)(F)F)nn(Cc2ccc(F)cc2F)c2cc(Cl)ccc12
InChIInChI=1S/C22H11ClF6N2O/c23-12-5-7-14-18(8-12)31(10-11-4-6-13(24)9-17(11)26)30-20(21(14)32)15-2-1-3-16(25)19(15)22(27,28)29/h1-9H,10H2
InChIKeyQMFZLYNQRKSDNV-UHFFFAOYSA-N
MW468.78 g/mol
LogP6.20
Rot. Bonds3

About 7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one

7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one (PubChem CID 87258920) has the molecular formula C22H11ClF6N2O and a molecular weight of 468.78 g/mol. Its IUPAC name is 7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one.

Molecular Properties

Compound Name7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one
PubChem CID87258920
Molecular FormulaC22H11ClF6N2O
Molecular Weight468.78 g/mol
Exact Mass468.05
IUPAC Name7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one
SMILESO=c1c(-c2cccc(F)c2C(F)(F)F)nn(Cc2ccc(F)cc2F)c2cc(Cl)ccc12
InChIInChI=1S/C22H11ClF6N2O/c23-12-5-7-14-18(8-12)31(10-11-4-6-13(24)9-17(11)26)30-20(21(14)32)15-2-1-3-16(25)19(15)22(27,28)29/h1-9H,10H2
InChIKeyQMFZLYNQRKSDNV-UHFFFAOYSA-N
XLogP6.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.78
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one with MolForge

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Related Compounds

3-(2,3-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one
CID 44609933
3-(4-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one
CID 44609472
3-[3-chloro-5-(trifluoromethyl)phenyl]-1-[(2,4-difluorophenyl)methyl]cinnolin-4-one
CID 44610085
1-[(2,4-difluorophenyl)methyl]-7-methoxy-3-[3-(trifluoromethoxy)phenyl]cinnolin-4-one
CID 67073111
6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carbohydrazide
CID 11638599
1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]cinnolin-4-one
CID 44610403
N-[3-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-oxo-7-(trifluoromethyl)cinnolin-1-yl]propyl]methanesulfonamide
CID 87129770
1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoroindazole-3-carboxylic acid
CID 66888571
1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]-8-methoxyquinolin-4-one
CID 172769612
3-(3-chlorophenyl)-2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazole
CID 87240411
1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carbohydrazide
CID 66889166
(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 11523788

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one?
The IUPAC name of 7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one (CID 87258920) is 7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one.
What is the SMILES notation for 7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one?
The canonical SMILES for 7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one is O=c1c(-c2cccc(F)c2C(F)(F)F)nn(Cc2ccc(F)cc2F)c2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one?
The InChIKey is QMFZLYNQRKSDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClF6N2O/c23-12-5-7-14-18(8-12)31(10-11-4-6-13(24)9-17(11)26)30-20(21(14)32)15-2-1-3-16(25)19(15)22(27,28)29/h1-9H,10H2.
What are the key properties of 7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one?
7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one has a molecular weight of 468.78 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[(2,4-difluorophenyl)methyl]-3-[3-fluoro-2-(trifluoromethyl)phenyl]cinnolin-4-one is sourced from PubChem (CID 87258920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).