N-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C36H33F3N4O2 — CID 90957953

IUPACN-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(-c2ccc(N(C=O)c3c(C)c(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)cn3CCCN)cc2)cc1
InChIInChI=1S/C36H33F3N4O2/c1-24-8-10-26(11-9-24)27-14-18-30(19-15-27)43(23-44)35-25(2)33(22-42(35)21-5-20-40)41-34(45)32-7-4-3-6-31(32)28-12-16-29(17-13-28)36(37,38)39/h3-4,6-19,22-23H,5,20-21,40H2,1-2H3,(H,41,45)
InChIKeyUWPNDWAYFVHLKT-UHFFFAOYSA-N
MW610.68 g/mol
LogP8.35
Rot. Bonds10

About N-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 90957953) has the molecular formula C36H33F3N4O2 and a molecular weight of 610.68 g/mol. Its IUPAC name is N-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID90957953
Molecular FormulaC36H33F3N4O2
Molecular Weight610.68 g/mol
Exact Mass610.26
IUPAC NameN-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(-c2ccc(N(C=O)c3c(C)c(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)cn3CCCN)cc2)cc1
InChIInChI=1S/C36H33F3N4O2/c1-24-8-10-26(11-9-24)27-14-18-30(19-15-27)43(23-44)35-25(2)33(22-42(35)21-5-20-40)41-34(45)32-7-4-3-6-31(32)28-12-16-29(17-13-28)36(37,38)39/h3-4,6-19,22-23H,5,20-21,40H2,1-2H3,(H,41,45)
InChIKeyUWPNDWAYFVHLKT-UHFFFAOYSA-N
XLogP8.35
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 90957953) is N-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is Cc1ccc(-c2ccc(N(C=O)c3c(C)c(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)cn3CCCN)cc2)cc1.
What is the InChIKey of N-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UWPNDWAYFVHLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N4O2/c1-24-8-10-26(11-9-24)27-14-18-30(19-15-27)43(23-44)35-25(2)33(22-42(35)21-5-20-40)41-34(45)32-7-4-3-6-31(32)28-12-16-29(17-13-28)36(37,38)39/h3-4,6-19,22-23H,5,20-21,40H2,1-2H3,(H,41,45).
What are the key properties of N-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 610.68 g/mol, XLogP of 8.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 90957953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).