4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide

C31H21F4N3O4S — CID 71957252

IUPAC4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCOc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc(F)cc4)c3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C31H21F4N3O4S/c1-42-24-15-11-21(12-16-24)36-26-27(30(41)38(29(26)40)23-13-7-19(8-14-23)31(33,34)35)43-25-4-2-3-22(17-25)37-28(39)18-5-9-20(32)10-6-18/h2-17,36H,1H3,(H,37,39)
InChIKeyRUNQEHSBJSZTMQ-UHFFFAOYSA-N
MW607.59 g/mol
LogP7.09
Rot. Bonds8

About 4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide

4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 71957252) has the molecular formula C31H21F4N3O4S and a molecular weight of 607.59 g/mol. Its IUPAC name is 4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
PubChem CID71957252
Molecular FormulaC31H21F4N3O4S
Molecular Weight607.59 g/mol
Exact Mass607.12
IUPAC Name4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCOc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc(F)cc4)c3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C31H21F4N3O4S/c1-42-24-15-11-21(12-16-24)36-26-27(30(41)38(29(26)40)23-13-7-19(8-14-23)31(33,34)35)43-25-4-2-3-22(17-25)37-28(39)18-5-9-20(32)10-6-18/h2-17,36H,1H3,(H,37,39)
InChIKeyRUNQEHSBJSZTMQ-UHFFFAOYSA-N
XLogP7.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.59
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
CID 71957240
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275324
N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 71957249
4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275314
N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275014
N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 71959269
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide
CID 83274564
N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 83275169
N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274661
N-[4-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275041
N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83277724
N-[4-[4-(2,4-dimethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methoxybenzamide
CID 83274721

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide (CID 71957252) is 4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide is COc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc(F)cc4)c3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc1.
What is the InChIKey of 4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide?
The InChIKey is RUNQEHSBJSZTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F4N3O4S/c1-42-24-15-11-21(12-16-24)36-26-27(30(41)38(29(26)40)23-13-7-19(8-14-23)31(33,34)35)43-25-4-2-3-22(17-25)37-28(39)18-5-9-20(32)10-6-18/h2-17,36H,1H3,(H,37,39).
What are the key properties of 4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide?
4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 607.59 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 71957252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).