2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide

C22H12F7N3O4S — CID 87765762

IUPAC2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2cnn(S(=O)(=O)c3cccc(OC(F)(F)F)c3)c2c1)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C22H12F7N3O4S/c23-17-6-2-5-16(21(24,25)26)19(17)20(33)31-13-8-7-12-11-30-32(18(12)9-13)37(34,35)15-4-1-3-14(10-15)36-22(27,28)29/h1-11H,(H,31,33)
InChIKeyPBNRCZOATJOBTI-UHFFFAOYSA-N
MW547.41 g/mol
LogP5.58
Rot. Bonds5

About 2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide

2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide (PubChem CID 87765762) has the molecular formula C22H12F7N3O4S and a molecular weight of 547.41 g/mol. Its IUPAC name is 2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide
PubChem CID87765762
Molecular FormulaC22H12F7N3O4S
Molecular Weight547.41 g/mol
Exact Mass547.04
IUPAC Name2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2cnn(S(=O)(=O)c3cccc(OC(F)(F)F)c3)c2c1)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C22H12F7N3O4S/c23-17-6-2-5-16(21(24,25)26)19(17)20(33)31-13-8-7-12-11-30-32(18(12)9-13)37(34,35)15-4-1-3-14(10-15)36-22(27,28)29/h1-11H,(H,31,33)
InChIKeyPBNRCZOATJOBTI-UHFFFAOYSA-N
XLogP5.58
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.41
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide (CID 87765762) is 2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide is O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc(OC(F)(F)F)c3)c2c1)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of 2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide?
The InChIKey is PBNRCZOATJOBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F7N3O4S/c23-17-6-2-5-16(21(24,25)26)19(17)20(33)31-13-8-7-12-11-30-32(18(12)9-13)37(34,35)15-4-1-3-14(10-15)36-22(27,28)29/h1-11H,(H,31,33).
What are the key properties of 2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide?
2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide has a molecular weight of 547.41 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 87765762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).