5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide

C22H13Cl2F4N3O3S — CID 135356895

IUPAC5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(-c3ccc(C(F)(F)F)cc3)c3cc(Cl)ccc32)cc1F
InChIInChI=1S/C22H13Cl2F4N3O3S/c1-35(33,34)30-21(32)14-9-16(24)19(10-17(14)25)31-18-7-6-13(23)8-15(18)20(29-31)11-2-4-12(5-3-11)22(26,27)28/h2-10H,1H3,(H,30,32)
InChIKeyZZCXTPMLZIJDKV-UHFFFAOYSA-N
MW546.33 g/mol
LogP5.85
Rot. Bonds4

About 5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide

5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 135356895) has the molecular formula C22H13Cl2F4N3O3S and a molecular weight of 546.33 g/mol. Its IUPAC name is 5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID135356895
Molecular FormulaC22H13Cl2F4N3O3S
Molecular Weight546.33 g/mol
Exact Mass545.00
IUPAC Name5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(-c3ccc(C(F)(F)F)cc3)c3cc(Cl)ccc32)cc1F
InChIInChI=1S/C22H13Cl2F4N3O3S/c1-35(33,34)30-21(32)14-9-16(24)19(10-17(14)25)31-18-7-6-13(23)8-15(18)20(29-31)11-2-4-12(5-3-11)22(26,27)28/h2-10H,1H3,(H,30,32)
InChIKeyZZCXTPMLZIJDKV-UHFFFAOYSA-N
XLogP5.85
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.33
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide (CID 135356895) is 5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(-c3ccc(C(F)(F)F)cc3)c3cc(Cl)ccc32)cc1F.
What is the InChIKey of 5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is ZZCXTPMLZIJDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F4N3O3S/c1-35(33,34)30-21(32)14-9-16(24)19(10-17(14)25)31-18-7-6-13(23)8-15(18)20(29-31)11-2-4-12(5-3-11)22(26,27)28/h2-10H,1H3,(H,30,32).
What are the key properties of 5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide?
5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 546.33 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-chloro-3-[4-(trifluoromethyl)phenyl]indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 135356895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).