8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione

C18H17F4N3O5 — CID 165386459

IUPAC8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione
SMILESCn1c(Nc2ccc(OC(F)(F)F)cc2F)c2c(cc1=O)CCN(OCCO)C2=O
InChIInChI=1S/C18H17F4N3O5/c1-24-14(27)8-10-4-5-25(29-7-6-26)17(28)15(10)16(24)23-13-3-2-11(9-12(13)19)30-18(20,21)22/h2-3,8-9,23,26H,4-7H2,1H3
InChIKeyBXBAGCFVUMYEBH-UHFFFAOYSA-N
MW431.34 g/mol
LogP2.09
Rot. Bonds6

About 8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione

8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione (PubChem CID 165386459) has the molecular formula C18H17F4N3O5 and a molecular weight of 431.34 g/mol. Its IUPAC name is 8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione.

Molecular Properties

Compound Name8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione
PubChem CID165386459
Molecular FormulaC18H17F4N3O5
Molecular Weight431.34 g/mol
Exact Mass431.11
IUPAC Name8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione
SMILESCn1c(Nc2ccc(OC(F)(F)F)cc2F)c2c(cc1=O)CCN(OCCO)C2=O
InChIInChI=1S/C18H17F4N3O5/c1-24-14(27)8-10-4-5-25(29-7-6-26)17(28)15(10)16(24)23-13-3-2-11(9-12(13)19)30-18(20,21)22/h2-3,8-9,23,26H,4-7H2,1H3
InChIKeyBXBAGCFVUMYEBH-UHFFFAOYSA-N
XLogP2.09
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

ethane;8-(2-fluoro-4-methylanilino)-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione
CID 165394436
8-(4-acetyl-2-fluoroanilino)-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione
CID 165386419
8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione
CID 165386523
[8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate
CID 165386520
1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 168560293
methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565282
4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
CID 155040675
5-fluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 143438987
methyl 4-[2-bromo-5-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565378
2-methyl-6-(trifluoromethoxy)-3H-isoindol-1-one
CID 71177037
4-[2-fluoro-4-(trifluoromethoxy)phenyl]but-3-en-1-ol
CID 170477398
methyl 2-(4-ethyl-2-fluoroanilino)-1-methyl-6-oxo-4-(2-oxoethyl)pyridine-3-carboxylate
CID 165386484

Frequently Asked Questions

What is the IUPAC name of 8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione?
The IUPAC name of 8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione (CID 165386459) is 8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione.
What is the SMILES notation for 8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione?
The canonical SMILES for 8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione is Cn1c(Nc2ccc(OC(F)(F)F)cc2F)c2c(cc1=O)CCN(OCCO)C2=O.
What is the InChIKey of 8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione?
The InChIKey is BXBAGCFVUMYEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O5/c1-24-14(27)8-10-4-5-25(29-7-6-26)17(28)15(10)16(24)23-13-3-2-11(9-12(13)19)30-18(20,21)22/h2-3,8-9,23,26H,4-7H2,1H3.
What are the key properties of 8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione?
8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione has a molecular weight of 431.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione is sourced from PubChem (CID 165386459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).