2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one

C25H18F3N3O2 — CID 171098835

IUPAC2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one
SMILESCc1ccc2c(n1)C(=O)N(c1nc(-c3ccccc3)oc1-c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H18F3N3O2/c1-15-7-8-16-13-14-31(24(32)20(16)29-15)22-21(17-9-11-19(12-10-17)25(26,27)28)33-23(30-22)18-5-3-2-4-6-18/h2-12H,13-14H2,1H3
InChIKeyQTNIVMSLDROFQB-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.93
Rot. Bonds3

About 2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one

2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one (PubChem CID 171098835) has the molecular formula C25H18F3N3O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one.

Molecular Properties

Compound Name2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one
PubChem CID171098835
Molecular FormulaC25H18F3N3O2
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Name2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one
SMILESCc1ccc2c(n1)C(=O)N(c1nc(-c3ccccc3)oc1-c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H18F3N3O2/c1-15-7-8-16-13-14-31(24(32)20(16)29-15)22-21(17-9-11-19(12-10-17)25(26,27)28)33-23(30-22)18-5-3-2-4-6-18/h2-12H,13-14H2,1H3
InChIKeyQTNIVMSLDROFQB-UHFFFAOYSA-N
XLogP5.93
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[2-(1-methoxyisoquinolin-6-yl)-5-[5-(trifluoromethyl)pyrazin-2-yl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one
CID 171099116
1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione
CID 171098868
4-phenyl-5-piperidin-1-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 122226601
1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 141103319
7-[5-(4-chloro-3-fluorophenyl)-2-(8-fluoroquinolin-3-yl)-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one
CID 171098869
(5E,6E)-5,6-di(ethylidene)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-4,7-dione
CID 130314528
1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 171099108
5-methyl-4-[(4-phenylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 175236922
5-methyl-2,6-diphenyl-1,3-oxazin-4-one
CID 13028435
2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-phenylphenol
CID 174428561
[5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone
CID 70167063
2-methyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 57159559

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one?
The IUPAC name of 2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one (CID 171098835) is 2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one.
What is the SMILES notation for 2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one?
The canonical SMILES for 2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one is Cc1ccc2c(n1)C(=O)N(c1nc(-c3ccccc3)oc1-c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one?
The InChIKey is QTNIVMSLDROFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2/c1-15-7-8-16-13-14-31(24(32)20(16)29-15)22-21(17-9-11-19(12-10-17)25(26,27)28)33-23(30-22)18-5-3-2-4-6-18/h2-12H,13-14H2,1H3.
What are the key properties of 2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one?
2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one has a molecular weight of 449.43 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[2-phenyl-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one is sourced from PubChem (CID 171098835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).