N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide

C31H22F3N3O3S — CID 71959269

IUPACN-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
SMILESCc1ccc(N2C(=O)C(Nc3ccccc3)=C(Sc3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)C2=O)cc1
InChIInChI=1S/C31H22F3N3O3S/c1-19-10-16-24(17-11-19)37-29(39)26(35-22-6-3-2-4-7-22)27(30(37)40)41-25-9-5-8-23(18-25)36-28(38)20-12-14-21(15-13-20)31(32,33)34/h2-18,35H,1H3,(H,36,38)
InChIKeyVRHHSFKBUZHSAI-UHFFFAOYSA-N
MW573.60 g/mol
LogP7.26
Rot. Bonds7

About N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide

N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide (PubChem CID 71959269) has the molecular formula C31H22F3N3O3S and a molecular weight of 573.60 g/mol. Its IUPAC name is N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
PubChem CID71959269
Molecular FormulaC31H22F3N3O3S
Molecular Weight573.60 g/mol
Exact Mass573.13
IUPAC NameN-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
SMILESCc1ccc(N2C(=O)C(Nc3ccccc3)=C(Sc3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)C2=O)cc1
InChIInChI=1S/C31H22F3N3O3S/c1-19-10-16-24(17-11-19)37-29(39)26(35-22-6-3-2-4-7-22)27(30(37)40)41-25-9-5-8-23(18-25)36-28(38)20-12-14-21(15-13-20)31(32,33)34/h2-18,35H,1H3,(H,36,38)
InChIKeyVRHHSFKBUZHSAI-UHFFFAOYSA-N
XLogP7.26
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
CID 71957252
N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275014
N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83277724
2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277746
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275324
N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277872
N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277870
N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 71957249
4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277817
4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275314
N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 83277820

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide (CID 71959269) is N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide is Cc1ccc(N2C(=O)C(Nc3ccccc3)=C(Sc3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)C2=O)cc1.
What is the InChIKey of N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is VRHHSFKBUZHSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N3O3S/c1-19-10-16-24(17-11-19)37-29(39)26(35-22-6-3-2-4-7-22)27(30(37)40)41-25-9-5-8-23(18-25)36-28(38)20-12-14-21(15-13-20)31(32,33)34/h2-18,35H,1H3,(H,36,38).
What are the key properties of N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide?
N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 573.60 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 71959269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).