5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one

C23H16ClF3N2O2 — CID 168887039

IUPAC5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one
SMILESCc1cc2c(-c3ccc(Cl)cc3)cn(-c3ccc(OC(F)(F)F)cc3)c(=O)c2nc1C
InChIInChI=1S/C23H16ClF3N2O2/c1-13-11-19-20(15-3-5-16(24)6-4-15)12-29(22(30)21(19)28-14(13)2)17-7-9-18(10-8-17)31-23(25,26)27/h3-12H,1-2H3
InChIKeyZSKLJBSPHJTZBE-UHFFFAOYSA-N
MW444.84 g/mol
LogP6.22
Rot. Bonds3

About 5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one

5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one (PubChem CID 168887039) has the molecular formula C23H16ClF3N2O2 and a molecular weight of 444.84 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one
PubChem CID168887039
Molecular FormulaC23H16ClF3N2O2
Molecular Weight444.84 g/mol
Exact Mass444.09
IUPAC Name5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one
SMILESCc1cc2c(-c3ccc(Cl)cc3)cn(-c3ccc(OC(F)(F)F)cc3)c(=O)c2nc1C
InChIInChI=1S/C23H16ClF3N2O2/c1-13-11-19-20(15-3-5-16(24)6-4-15)12-29(22(30)21(19)28-14(13)2)17-7-9-18(10-8-17)31-23(25,26)27/h3-12H,1-2H3
InChIKeyZSKLJBSPHJTZBE-UHFFFAOYSA-N
XLogP6.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one?
The IUPAC name of 5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one (CID 168887039) is 5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one?
The canonical SMILES for 5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one is Cc1cc2c(-c3ccc(Cl)cc3)cn(-c3ccc(OC(F)(F)F)cc3)c(=O)c2nc1C.
What is the InChIKey of 5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one?
The InChIKey is ZSKLJBSPHJTZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O2/c1-13-11-19-20(15-3-5-16(24)6-4-15)12-29(22(30)21(19)28-14(13)2)17-7-9-18(10-8-17)31-23(25,26)27/h3-12H,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one?
5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one has a molecular weight of 444.84 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2,3-dimethyl-7-[4-(trifluoromethoxy)phenyl]-1,7-naphthyridin-8-one is sourced from PubChem (CID 168887039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).