1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one

C22H15F3N2OS — CID 169108113

IUPAC1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one
SMILESCn1ccc(=O)c2ccc(-c3ccccc3Sc3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C22H15F3N2OS/c1-27-13-12-19(28)17-10-11-18(26-21(17)27)16-4-2-3-5-20(16)29-15-8-6-14(7-9-15)22(23,24)25/h2-13H,1H3
InChIKeyJFQWQWYRBRUXTM-UHFFFAOYSA-N
MW412.44 g/mol
LogP5.77
Rot. Bonds3

About 1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one

1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one (PubChem CID 169108113) has the molecular formula C22H15F3N2OS and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one
PubChem CID169108113
Molecular FormulaC22H15F3N2OS
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one
SMILESCn1ccc(=O)c2ccc(-c3ccccc3Sc3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C22H15F3N2OS/c1-27-13-12-19(28)17-10-11-18(26-21(17)27)16-4-2-3-5-20(16)29-15-8-6-14(7-9-15)22(23,24)25/h2-13H,1H3
InChIKeyJFQWQWYRBRUXTM-UHFFFAOYSA-N
XLogP5.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-7-methyl-3-(4-methylbenzoyl)-1,8-naphthyridin-4(1H)-one
CID 15988460
1-(4-fluorobenzyl)-7-methyl-3-(4-methylbenzoyl)[1,8]naphthyridin-4(1H)-one
CID 15988482
7-methyl-3-(4-methylbenzoyl)-1-(4-methylbenzyl)-1,8-naphthyridin-4(1H)-one
CID 15988490
1-(3-fluorobenzyl)-7-methyl-3-(4-methylbenzoyl)-1,8-naphthyridin-4(1H)-one
CID 15988524
7-methyl-2-(5-phenylthiophen-2-yl)-1H-1,8-naphthyridin-4-one
CID 5470947
1-[(2-Fluorophenyl)methyl]-7-methyl-3-(4-methylbenzoyl)-1,4-dihydro-1,8-naphthyridin-4-one
CID 22424259
N-[4-(difluoromethylsulfanyl)phenyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 2425193
1-[(4-Fluorophenyl)methyl]-7-methyl-3-(4-methylphenyl)sulfonyl-1,8-naphthyridin-4-one
CID 20950262
3-benzoyl-7-methyl-1-(4-vinylbenzyl)-1,8-naphthyridin-4(1H)-one
CID 50759404
3-(4-Fluorobenzoyl)-7-methyl-1-[(2-methylphenyl)methyl]-1,4-dihydro-1,8-naphthyridin-4-one
CID 50759410
1-[(4-Ethenylphenyl)methyl]-3-(4-fluorobenzoyl)-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one
CID 50759470
2-Anilino-1-phenyl-7-thiophen-3-yl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 10115683

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one?
The IUPAC name of 1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one (CID 169108113) is 1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one.
What is the SMILES notation for 1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one?
The canonical SMILES for 1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one is Cn1ccc(=O)c2ccc(-c3ccccc3Sc3ccc(C(F)(F)F)cc3)nc21.
What is the InChIKey of 1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one?
The InChIKey is JFQWQWYRBRUXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2OS/c1-27-13-12-19(28)17-10-11-18(26-21(17)27)16-4-2-3-5-20(16)29-15-8-6-14(7-9-15)22(23,24)25/h2-13H,1H3.
What are the key properties of 1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one?
1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one has a molecular weight of 412.44 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-1,8-naphthyridin-4-one is sourced from PubChem (CID 169108113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).