3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one

C23H17F3N2O2 — CID 67617276

IUPAC3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ncccc2c1=O
InChIInChI=1S/C23H17F3N2O2/c1-14-20(28-22-19(21(14)29)3-2-12-27-22)17-8-4-15(5-9-17)13-16-6-10-18(11-7-16)30-23(24,25)26/h2-12H,13H2,1H3,(H,27,28,29)
InChIKeyCPYQEWIUVUICCV-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.39
Rot. Bonds4

About 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one

3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one (PubChem CID 67617276) has the molecular formula C23H17F3N2O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one
PubChem CID67617276
Molecular FormulaC23H17F3N2O2
Molecular Weight410.40 g/mol
Exact Mass410.12
IUPAC Name3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ncccc2c1=O
InChIInChI=1S/C23H17F3N2O2/c1-14-20(28-22-19(21(14)29)3-2-12-27-22)17-8-4-15(5-9-17)13-16-6-10-18(11-7-16)30-23(24,25)26/h2-12H,13H2,1H3,(H,27,28,29)
InChIKeyCPYQEWIUVUICCV-UHFFFAOYSA-N
XLogP5.39
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one?
The IUPAC name of 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one (CID 67617276) is 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one is Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2ncccc2c1=O.
What is the InChIKey of 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one?
The InChIKey is CPYQEWIUVUICCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2/c1-14-20(28-22-19(21(14)29)3-2-12-27-22)17-8-4-15(5-9-17)13-16-6-10-18(11-7-16)30-23(24,25)26/h2-12H,13H2,1H3,(H,27,28,29).
What are the key properties of 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one?
3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one has a molecular weight of 410.40 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 67617276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).