2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one

C21H16F3N3O — CID 142224568

IUPAC2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESO=c1cc(NC2=CCCC=C2)n(-c2ccccc2)c2nccc(C(F)(F)F)c12
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)16-11-12-25-20-19(16)17(28)13-18(26-14-7-3-1-4-8-14)27(20)15-9-5-2-6-10-15/h2-3,5-13,26H,1,4H2
InChIKeyYCJINFBOLWJMKM-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.05
Rot. Bonds3

About 2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one

2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (PubChem CID 142224568) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
PubChem CID142224568
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESO=c1cc(NC2=CCCC=C2)n(-c2ccccc2)c2nccc(C(F)(F)F)c12
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)16-11-12-25-20-19(16)17(28)13-18(26-14-7-3-1-4-8-14)27(20)15-9-5-2-6-10-15/h2-3,5-13,26H,1,4H2
InChIKeyYCJINFBOLWJMKM-UHFFFAOYSA-N
XLogP5.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (CID 142224568) is 2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is O=c1cc(NC2=CCCC=C2)n(-c2ccccc2)c2nccc(C(F)(F)F)c12.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The InChIKey is YCJINFBOLWJMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c22-21(23,24)16-11-12-25-20-19(16)17(28)13-18(26-14-7-3-1-4-8-14)27(20)15-9-5-2-6-10-15/h2-3,5-13,26H,1,4H2.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one has a molecular weight of 383.37 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 142224568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).