5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one

C19H16F3N3O3S — CID 170313446

IUPAC5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one
SMILESCC1N=Cc2c(-c3ccc(C(F)(F)F)cc3)cnc(NC3CS(=O)(=O)C3)c2C1=O
InChIInChI=1S/C19H16F3N3O3S/c1-10-17(26)16-15(7-23-10)14(11-2-4-12(5-3-11)19(20,21)22)6-24-18(16)25-13-8-29(27,28)9-13/h2-7,10,13H,8-9H2,1H3,(H,24,25)
InChIKeyTYBBYOXYDYYDCV-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.98
Rot. Bonds3

About 5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one

5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one (PubChem CID 170313446) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is 5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one
PubChem CID170313446
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Name5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one
SMILESCC1N=Cc2c(-c3ccc(C(F)(F)F)cc3)cnc(NC3CS(=O)(=O)C3)c2C1=O
InChIInChI=1S/C19H16F3N3O3S/c1-10-17(26)16-15(7-23-10)14(11-2-4-12(5-3-11)19(20,21)22)6-24-18(16)25-13-8-29(27,28)9-13/h2-7,10,13H,8-9H2,1H3,(H,24,25)
InChIKeyTYBBYOXYDYYDCV-UHFFFAOYSA-N
XLogP2.98
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one
CID 170312942
1-[[[7-methyl-8-oxo-4-[4-(trifluoromethyl)phenyl]-7H-2,6-naphthyridin-1-yl]amino]methyl]cyclopropane-1-carboxamide
CID 170313107
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 28548311
8-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]-2-methyl-5-[4-(trifluoromethyl)phenyl]-2,7-naphthyridin-1-one
CID 170312582
tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259324
N-(4-methylcyclohexyl)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 46238981
3-cyclopropyl-5-fluoro-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 169259165
3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 169259193
cyclohexanamine;N-cyclohexyl-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine;2-methyl-4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pyrimidine
CID 157297188
4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide
CID 155809700
N,N-dimethyl-4-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 175662742
N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 113013624

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one?
The IUPAC name of 5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one (CID 170313446) is 5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one.
What is the SMILES notation for 5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one?
The canonical SMILES for 5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one is CC1N=Cc2c(-c3ccc(C(F)(F)F)cc3)cnc(NC3CS(=O)(=O)C3)c2C1=O.
What is the InChIKey of 5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one?
The InChIKey is TYBBYOXYDYYDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c1-10-17(26)16-15(7-23-10)14(11-2-4-12(5-3-11)19(20,21)22)6-24-18(16)25-13-8-29(27,28)9-13/h2-7,10,13H,8-9H2,1H3,(H,24,25).
What are the key properties of 5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one?
5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one has a molecular weight of 423.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothietan-3-yl)amino]-3-methyl-8-[4-(trifluoromethyl)phenyl]-3H-2,6-naphthyridin-4-one is sourced from PubChem (CID 170313446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).