1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene

C26H17F4N2O4S- — CID 175111183

IUPAC1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene
SMILESO=C(Nc1ccc(O)c(N(c2ccc(F)cc2)S(=O)[O-])c1)c1ccc(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C26H18F4N2O4S/c27-18-7-10-20(11-8-18)32(37(35)36)23-15-19(9-13-24(23)33)31-25(34)21-12-6-17(14-22(21)26(28,29)30)16-4-2-1-3-5-16/h1-15,33H,(H,31,34)(H,35,36)/p-1
InChIKeyQVLPMGJZPCAYKO-UHFFFAOYSA-M
MW529.49 g/mol
LogP6.40
Rot. Bonds6

About 1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene

1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene (PubChem CID 175111183) has the molecular formula C26H17F4N2O4S- and a molecular weight of 529.49 g/mol. Its IUPAC name is 1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene
PubChem CID175111183
Molecular FormulaC26H17F4N2O4S-
Molecular Weight529.49 g/mol
Exact Mass529.09
IUPAC Name1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene
SMILESO=C(Nc1ccc(O)c(N(c2ccc(F)cc2)S(=O)[O-])c1)c1ccc(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C26H18F4N2O4S/c27-18-7-10-20(11-8-18)32(37(35)36)23-15-19(9-13-24(23)33)31-25(34)21-12-6-17(14-22(21)26(28,29)30)16-4-2-1-3-5-16/h1-15,33H,(H,31,34)(H,35,36)/p-1
InChIKeyQVLPMGJZPCAYKO-UHFFFAOYSA-M
XLogP6.40
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.49
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene (CID 175111183) is 1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene is O=C(Nc1ccc(O)c(N(c2ccc(F)cc2)S(=O)[O-])c1)c1ccc(-c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene?
The InChIKey is QVLPMGJZPCAYKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H18F4N2O4S/c27-18-7-10-20(11-8-18)32(37(35)36)23-15-19(9-13-24(23)33)31-25(34)21-12-6-17(14-22(21)26(28,29)30)16-4-2-1-3-5-16/h1-15,33H,(H,31,34)(H,35,36)/p-1.
What are the key properties of 1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene?
1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene has a molecular weight of 529.49 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 175111183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).