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

C29H26F3N3O4S — CID 83275169

IUPACN-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C29H26F3N3O4S/c1-17(2)16-35-27(37)24(33-20-11-13-22(39-3)14-12-20)25(28(35)38)40-23-6-4-5-21(15-23)34-26(36)18-7-9-19(10-8-18)29(30,31)32/h4-15,17,33H,16H2,1-3H3,(H,34,36)
InChIKeyHAFDNWZDWOYGKU-UHFFFAOYSA-N
MW569.61 g/mol
LogP6.41
Rot. Bonds9

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

N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide (PubChem CID 83275169) has the molecular formula C29H26F3N3O4S and a molecular weight of 569.61 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
PubChem CID83275169
Molecular FormulaC29H26F3N3O4S
Molecular Weight569.61 g/mol
Exact Mass569.16
IUPAC NameN-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C29H26F3N3O4S/c1-17(2)16-35-27(37)24(33-20-11-13-22(39-3)14-12-20)25(28(35)38)40-23-6-4-5-21(15-23)34-26(36)18-7-9-19(10-8-18)29(30,31)32/h4-15,17,33H,16H2,1-3H3,(H,34,36)
InChIKeyHAFDNWZDWOYGKU-UHFFFAOYSA-N
XLogP6.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 56.41
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
2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275175
4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
CID 71957252
4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275215
N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275235
N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83272770
4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275251
N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275014
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-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
CID 83277694
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275324

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide (CID 83275169) is N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide is COc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)C(=O)N(CC(C)C)C2=O)cc1.
What is the InChIKey of N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is HAFDNWZDWOYGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4S/c1-17(2)16-35-27(37)24(33-20-11-13-22(39-3)14-12-20)25(28(35)38)40-23-6-4-5-21(15-23)34-26(36)18-7-9-19(10-8-18)29(30,31)32/h4-15,17,33H,16H2,1-3H3,(H,34,36).
What are the key properties of N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide?
N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 569.61 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 83275169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).