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

C26H18F4N2O4S — CID 175111184

IUPAC1-[[3-(4-fluoro-N-sulfinoanilino)-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)
InChIKeyQVLPMGJZPCAYKO-UHFFFAOYSA-N
MW530.50 g/mol
LogP6.74
Rot. Bonds6

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

1-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene (PubChem CID 175111184) has the molecular formula C26H18F4N2O4S and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene
PubChem CID175111184
Molecular FormulaC26H18F4N2O4S
Molecular Weight530.50 g/mol
Exact Mass530.09
IUPAC Name1-[[3-(4-fluoro-N-sulfinoanilino)-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)
InChIKeyQVLPMGJZPCAYKO-UHFFFAOYSA-N
XLogP6.74
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene
CID 175111183
2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene
CID 175114942
2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine
CID 175109827
2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
CID 175113294
2,3,4-trihydroxy-N-(4-phenylphenyl)benzamide
CID 139689164
N-[2,2-difluoro-2-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 121304779
N-(3-fluorophenyl)-2-(trifluoromethyl)benzamide
CID 139177364
N-[3-(dimethylamino)-4-methylphenyl]-5-fluoro-2-hydroxybenzamide
CID 115377989
2-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzoic acid
CID 71086455
2-hydroxy-5-(4-phenylbenzoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 22081571
N-(4-hydroxyphenyl)-2-(trifluoromethyl)benzamide
CID 28739363
[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid
CID 18543447

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene (CID 175111184) is 1-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[[3-(4-fluoro-N-sulfinoanilino)-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-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene?
The InChIKey is QVLPMGJZPCAYKO-UHFFFAOYSA-N. 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).
What are the key properties of 1-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene?
1-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene has a molecular weight of 530.50 g/mol, XLogP of 6.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 175111184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).