4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide

C32H35F3N4O2 — CID 123541633

IUPAC4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide
SMILESCc1c(C(O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN(C)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C32H35F3N4O2/c1-22-28(30(40)36-26-13-8-12-25(20-26)32(33,34)35)21-29(23-10-6-5-7-11-23)39(22)19-9-18-38(4)31(41)24-14-16-27(17-15-24)37(2)3/h5-8,10-17,20-21,30,36,40H,9,18-19H2,1-4H3
InChIKeyMLKMIDFFUZIIOG-UHFFFAOYSA-N
MW564.65 g/mol
LogP6.81
Rot. Bonds10

About 4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide

4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide (PubChem CID 123541633) has the molecular formula C32H35F3N4O2 and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide
PubChem CID123541633
Molecular FormulaC32H35F3N4O2
Molecular Weight564.65 g/mol
Exact Mass564.27
IUPAC Name4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide
SMILESCc1c(C(O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN(C)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C32H35F3N4O2/c1-22-28(30(40)36-26-13-8-12-25(20-26)32(33,34)35)21-29(23-10-6-5-7-11-23)39(22)19-9-18-38(4)31(41)24-14-16-27(17-15-24)37(2)3/h5-8,10-17,20-21,30,36,40H,9,18-19H2,1-4H3
InChIKeyMLKMIDFFUZIIOG-UHFFFAOYSA-N
XLogP6.81
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(7-aminoheptyl)-1-benzyl-4-[3-(hydroxyamino)-3-oxopropyl]-5-(3-hydroxy-3,3-diphenylpropyl)pyrrole-2-carboxamide
CID 71720747
1-[3-[(4-acetamidobenzoyl)-methylamino]propyl]-2-methyl-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 89946588
1-Benzyl-N-(3,4-difluorobenzyl)-6-(hydroxymethyl)-2-isopropyl-1H-indole-3-carboxamide
CID 25060261
1-[3-[[4-(dimethylamino)benzoyl]-methylamino]propyl]-2-methyl-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 89946609
2-methyl-1-[3-[methyl(2-phenylmethoxyethyl)amino]propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 89946642
Ethyl 1-(4-{[(4-fluorophenyl)methyl]carbamoyl}phenyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 5048368
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzamide
CID 57511633
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzamide
CID 68608025
2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[4-(1-methylpiperidin-4-yl)anilino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 89983999
2-[1-(3-fluorophenyl)-5-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methylpyrrol-3-yl]-N-(3-hydroxypropyl)acetamide
CID 118674016
1-(3-cyanophenyl)-5-ethyl-N-[3-[hydroxy(phenyl)methyl]phenyl]-4-(trifluoromethyl)pyrrole-2-carboxamide
CID 123225512
tert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate
CID 123359410

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide?
The IUPAC name of 4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide (CID 123541633) is 4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide?
The canonical SMILES for 4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide is Cc1c(C(O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN(C)C(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide?
The InChIKey is MLKMIDFFUZIIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O2/c1-22-28(30(40)36-26-13-8-12-25(20-26)32(33,34)35)21-29(23-10-6-5-7-11-23)39(22)19-9-18-38(4)31(41)24-14-16-27(17-15-24)37(2)3/h5-8,10-17,20-21,30,36,40H,9,18-19H2,1-4H3.
What are the key properties of 4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide?
4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide has a molecular weight of 564.65 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[3-[3-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-methyl-5-phenylpyrrol-1-yl]propyl]-N-methylbenzamide is sourced from PubChem (CID 123541633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).