2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline

C33H34F6N4O2 — CID 157460134

IUPAC2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N3O2.C7H6F3N/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31;8-7(9,10)5-2-1-3-6(11)4-5/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33);1-4H,11H2
InChIKeyBTUZUVLHCVTOAD-UHFFFAOYSA-N
MW632.65 g/mol
LogP7.74
Rot. Bonds7

About 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline

2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline (PubChem CID 157460134) has the molecular formula C33H34F6N4O2 and a molecular weight of 632.65 g/mol. Its IUPAC name is 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline
PubChem CID157460134
Molecular FormulaC33H34F6N4O2
Molecular Weight632.65 g/mol
Exact Mass632.26
IUPAC Name2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N3O2.C7H6F3N/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31;8-7(9,10)5-2-1-3-6(11)4-5/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33);1-4H,11H2
InChIKeyBTUZUVLHCVTOAD-UHFFFAOYSA-N
XLogP7.74
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

HC067047
CID 2742550
2-methyl-N-(4-methylphenyl)-1-(3-morpholinopropyl)-5-phenyl-1H-pyrrole-3-carboxamide
CID 2742391
2-methyl-1-(3-morpholinopropyl)-N,5-diphenyl-1H-pyrrole-3-carboxamide
CID 2742727
N-(3-(4-(2,3-dimethylphenyl)piperazin-1-yl)propyl)-1,2-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278721
N-(3-(4-(2,3-dimethylphenyl)piperazin-1-yl)propyl)-1-ethyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278723
N-(3-(4-(2,3-dimethylphenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1-propyl-1H-pyrrole-3-carboxamide
CID 45278802
N-(3-(4-(2,3-dimethylphenyl)piperazin-1-yl)propyl)-1-(4-fluorophenyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278885
1-benzyl-N-(3-(4-(2,3-dimethylphenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278965
1-(cyclohexylmethyl)-N-(3-(4-(2,3-dimethylphenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278968
N-(4-(4-(2,3-dimethylphenyl)piperazin-1-yl)butyl)-2-methyl-5-phenyl-1-propyl-1H-pyrrole-3-carboxamide
CID 45279134
N-(4-(4-(2,3-dimethylphenyl)piperazin-1-yl)butyl)-1,2-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45279212
N-(3-(4-(4-Fluorophenyl)piperazin-1-yl)propyl)-1,2-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 49863694

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline?
The IUPAC name of 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline (CID 157460134) is 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline.
What is the SMILES notation for 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline?
The canonical SMILES for 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline?
The InChIKey is BTUZUVLHCVTOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O2.C7H6F3N/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31;8-7(9,10)5-2-1-3-6(11)4-5/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33);1-4H,11H2.
What are the key properties of 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline?
2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline has a molecular weight of 632.65 g/mol, XLogP of 7.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline is sourced from PubChem (CID 157460134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).