5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one

C21H14F3N3O — CID 46847900

IUPAC5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one
SMILESO=c1c(-c2ccc(C(F)(F)F)cc2)c[nH]c2ccnc(Nc3ccccc3)c12
InChIInChI=1S/C21H14F3N3O/c22-21(23,24)14-8-6-13(7-9-14)16-12-26-17-10-11-25-20(18(17)19(16)28)27-15-4-2-1-3-5-15/h1-12H,(H,25,27)(H,26,28)
InChIKeyIPFHEJBABBBRFC-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.35
Rot. Bonds3

About 5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one

5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one (PubChem CID 46847900) has the molecular formula C21H14F3N3O and a molecular weight of 381.36 g/mol. Its IUPAC name is 5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one
PubChem CID46847900
Molecular FormulaC21H14F3N3O
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one
SMILESO=c1c(-c2ccc(C(F)(F)F)cc2)c[nH]c2ccnc(Nc3ccccc3)c12
InChIInChI=1S/C21H14F3N3O/c22-21(23,24)14-8-6-13(7-9-14)16-12-26-17-10-11-25-20(18(17)19(16)28)27-15-4-2-1-3-5-15/h1-12H,(H,25,27)(H,26,28)
InChIKeyIPFHEJBABBBRFC-UHFFFAOYSA-N
XLogP5.35
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one (CID 46847900) is 5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one is O=c1c(-c2ccc(C(F)(F)F)cc2)c[nH]c2ccnc(Nc3ccccc3)c12.
What is the InChIKey of 5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one?
The InChIKey is IPFHEJBABBBRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O/c22-21(23,24)14-8-6-13(7-9-14)16-12-26-17-10-11-25-20(18(17)19(16)28)27-15-4-2-1-3-5-15/h1-12H,(H,25,27)(H,26,28).
What are the key properties of 5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one?
5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one has a molecular weight of 381.36 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 46847900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).