1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide

C25H18ClF4N3O4 — CID 177048246

IUPAC1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide
SMILESCOc1cc(NC(=O)c2nn(-c3ccc(Cl)cc3F)c3cc(C)c(C)cc3c2=O)ccc1OC(F)(F)F
InChIInChI=1S/C25H18ClF4N3O4/c1-12-8-16-19(9-13(12)2)33(18-6-4-14(26)10-17(18)27)32-22(23(16)34)24(35)31-15-5-7-20(21(11-15)36-3)37-25(28,29)30/h4-11H,1-3H3,(H,31,35)
InChIKeyQSWAYQWVUBAOAB-UHFFFAOYSA-N
MW535.88 g/mol
LogP5.95
Rot. Bonds5

About 1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide

1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide (PubChem CID 177048246) has the molecular formula C25H18ClF4N3O4 and a molecular weight of 535.88 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide
PubChem CID177048246
Molecular FormulaC25H18ClF4N3O4
Molecular Weight535.88 g/mol
Exact Mass535.09
IUPAC Name1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide
SMILESCOc1cc(NC(=O)c2nn(-c3ccc(Cl)cc3F)c3cc(C)c(C)cc3c2=O)ccc1OC(F)(F)F
InChIInChI=1S/C25H18ClF4N3O4/c1-12-8-16-19(9-13(12)2)33(18-6-4-14(26)10-17(18)27)32-22(23(16)34)24(35)31-15-5-7-20(21(11-15)36-3)37-25(28,29)30/h4-11H,1-3H3,(H,31,35)
InChIKeyQSWAYQWVUBAOAB-UHFFFAOYSA-N
XLogP5.95
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.88
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide (CID 177048246) is 1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide is COc1cc(NC(=O)c2nn(-c3ccc(Cl)cc3F)c3cc(C)c(C)cc3c2=O)ccc1OC(F)(F)F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide?
The InChIKey is QSWAYQWVUBAOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF4N3O4/c1-12-8-16-19(9-13(12)2)33(18-6-4-14(26)10-17(18)27)32-22(23(16)34)24(35)31-15-5-7-20(21(11-15)36-3)37-25(28,29)30/h4-11H,1-3H3,(H,31,35).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide?
1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide has a molecular weight of 535.88 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-N-[3-methoxy-4-(trifluoromethoxy)phenyl]-6,7-dimethyl-4-oxocinnoline-3-carboxamide is sourced from PubChem (CID 177048246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).