1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine

C21H14F6N2O2S — CID 166001923

IUPAC1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine
SMILESO=S(=O)(c1ccc(F)cc1F)N1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
InChIInChI=1S/C21H14F6N2O2S/c22-13-4-6-20(18(24)9-13)32(30,31)29-7-1-2-15-16(10-28-11-19(15)29)14-5-3-12(8-17(14)23)21(25,26)27/h3-6,8-11H,1-2,7H2
InChIKeyZAXIGZALDPYQIT-UHFFFAOYSA-N
MW472.41 g/mol
LogP5.33
Rot. Bonds3

About 1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine

1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine (PubChem CID 166001923) has the molecular formula C21H14F6N2O2S and a molecular weight of 472.41 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine
PubChem CID166001923
Molecular FormulaC21H14F6N2O2S
Molecular Weight472.41 g/mol
Exact Mass472.07
IUPAC Name1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine
SMILESO=S(=O)(c1ccc(F)cc1F)N1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
InChIInChI=1S/C21H14F6N2O2S/c22-13-4-6-20(18(24)9-13)32(30,31)29-7-1-2-15-16(10-28-11-19(15)29)14-5-3-12(8-17(14)23)21(25,26)27/h3-6,8-11H,1-2,7H2
InChIKeyZAXIGZALDPYQIT-UHFFFAOYSA-N
XLogP5.33
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine?
The IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine (CID 166001923) is 1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine.
What is the SMILES notation for 1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine?
The canonical SMILES for 1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine is O=S(=O)(c1ccc(F)cc1F)N1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21.
What is the InChIKey of 1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine?
The InChIKey is ZAXIGZALDPYQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N2O2S/c22-13-4-6-20(18(24)9-13)32(30,31)29-7-1-2-15-16(10-28-11-19(15)29)14-5-3-12(8-17(14)23)21(25,26)27/h3-6,8-11H,1-2,7H2.
What are the key properties of 1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine?
1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine has a molecular weight of 472.41 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)sulfonyl-5-[2-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,7-naphthyridine is sourced from PubChem (CID 166001923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).