6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide

C35H23F4NO6S — CID 42628128

IUPAC6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cccc2c1C(=O)c1ccc(-c3ccc(F)cc3OCc3ccccc3)cc1S2(=O)=O
InChIInChI=1S/C35H23F4NO6S/c36-24-13-15-26(29(18-24)45-20-21-6-2-1-3-7-21)23-12-14-27-31(17-23)47(43,44)30-11-5-10-28(32(30)33(27)41)34(42)40-19-22-8-4-9-25(16-22)46-35(37,38)39/h1-18H,19-20H2,(H,40,42)
InChIKeySGFRUKMFZLMYNF-UHFFFAOYSA-N
MW661.63 g/mol
LogP7.28
Rot. Bonds8

About 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide

6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide (PubChem CID 42628128) has the molecular formula C35H23F4NO6S and a molecular weight of 661.63 g/mol. Its IUPAC name is 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide.

Molecular Properties

Compound Name6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide
PubChem CID42628128
Molecular FormulaC35H23F4NO6S
Molecular Weight661.63 g/mol
Exact Mass661.12
IUPAC Name6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cccc2c1C(=O)c1ccc(-c3ccc(F)cc3OCc3ccccc3)cc1S2(=O)=O
InChIInChI=1S/C35H23F4NO6S/c36-24-13-15-26(29(18-24)45-20-21-6-2-1-3-7-21)23-12-14-27-31(17-23)47(43,44)30-11-5-10-28(32(30)33(27)41)34(42)40-19-22-8-4-9-25(16-22)46-35(37,38)39/h1-18H,19-20H2,(H,40,42)
InChIKeySGFRUKMFZLMYNF-UHFFFAOYSA-N
XLogP7.28
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.63
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide?
The IUPAC name of 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide (CID 42628128) is 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide.
What is the SMILES notation for 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide?
The canonical SMILES for 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)c1cccc2c1C(=O)c1ccc(-c3ccc(F)cc3OCc3ccccc3)cc1S2(=O)=O.
What is the InChIKey of 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide?
The InChIKey is SGFRUKMFZLMYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F4NO6S/c36-24-13-15-26(29(18-24)45-20-21-6-2-1-3-7-21)23-12-14-27-31(17-23)47(43,44)30-11-5-10-28(32(30)33(27)41)34(42)40-19-22-8-4-9-25(16-22)46-35(37,38)39/h1-18H,19-20H2,(H,40,42).
What are the key properties of 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide?
6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide has a molecular weight of 661.63 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-N-[[3-(trifluoromethoxy)phenyl]methyl]thioxanthene-1-carboxamide is sourced from PubChem (CID 42628128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).