N,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C56H72F3N7O5 — CID 157397490

IUPACN,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCN(CC)CC.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCN1CCOCC1.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCN1CCOCC1.Cc1cccc(N)c1
InChIInChI=1S/C25H26F3N3O2.C18H22N2O3.C7H9N.C6H15N/c1-18-22(24(32)29-21-9-5-8-20(16-21)25(26,27)28)17-23(19-6-3-2-4-7-19)31(18)11-10-30-12-14-33-15-13-30;1-14-16(18(21)22)13-17(15-5-3-2-4-6-15)20(14)8-7-19-9-11-23-12-10-19;1-6-3-2-4-7(8)5-6;1-4-7(5-2)6-3/h2-9,16-17H,10-15H2,1H3,(H,29,32);2-6,13H,7-12H2,1H3,(H,21,22);2-5H,8H2,1H3;4-6H2,1-3H3
InChIKeyBMTARSDUNAHTAM-UHFFFAOYSA-N
MW980.23 g/mol
LogP10.49
Rot. Bonds14

About N,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

N,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 157397490) has the molecular formula C56H72F3N7O5 and a molecular weight of 980.23 g/mol. Its IUPAC name is N,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID157397490
Molecular FormulaC56H72F3N7O5
Molecular Weight980.23 g/mol
Exact Mass979.55
IUPAC NameN,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCN(CC)CC.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCN1CCOCC1.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCN1CCOCC1.Cc1cccc(N)c1
InChIInChI=1S/C25H26F3N3O2.C18H22N2O3.C7H9N.C6H15N/c1-18-22(24(32)29-21-9-5-8-20(16-21)25(26,27)28)17-23(19-6-3-2-4-7-19)31(18)11-10-30-12-14-33-15-13-30;1-14-16(18(21)22)13-17(15-5-3-2-4-6-15)20(14)8-7-19-9-11-23-12-10-19;1-6-3-2-4-7(8)5-6;1-4-7(5-2)6-3/h2-9,16-17H,10-15H2,1H3,(H,29,32);2-6,13H,7-12H2,1H3,(H,21,22);2-5H,8H2,1H3;4-6H2,1-3H3
InChIKeyBMTARSDUNAHTAM-UHFFFAOYSA-N
XLogP10.49
TPSA130.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.23
LogP ≤ 510.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide with MolForge

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Related Compounds

Benzyl 4-[5-methyl-1-(3-morpholin-4-ylpropyl)-4-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-2-yl]piperidine-1-carboxylate
CID 89944657
2-methyl-1-[3-[methyl(2-phenylmethoxyethyl)amino]propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 89946642
[6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate
CID 89360221
4-[3-Fluoro-5-[4-[4-(methylamino)phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 138494079
benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide
CID 157303643
1-(3-chloropropyl)-2-methyl-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;1-(3-hydroxypropyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid;3-methylaniline
CID 158097090
2-Bromo-1-phenylethanone;ethyl 2-acetyl-4-oxo-4-phenylbutanoate;ethyl 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylate;ethyl 3-oxobutanoate;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;3-morpholin-4-ylpropan-1-amine;3-(trifluoromethyl)aniline
CID 158488477
1-(3-morpholin-4-ylpropyl)-3-phenylpyrazole-5-carboxylic acid;1-(3-morpholin-4-ylpropyl)-3-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide;3-(trifluoromethyl)aniline
CID 159061916
bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride
CID 159556564
2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate
CID 159579558
2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);3-(trifluoromethyl)aniline;dihydrochloride
CID 160269953
2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline
CID 160992420

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of N,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 157397490) is N,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is CCN(CC)CC.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCN1CCOCC1.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCN1CCOCC1.Cc1cccc(N)c1.
What is the InChIKey of N,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is BMTARSDUNAHTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2.C18H22N2O3.C7H9N.C6H15N/c1-18-22(24(32)29-21-9-5-8-20(16-21)25(26,27)28)17-23(19-6-3-2-4-7-19)31(18)11-10-30-12-14-33-15-13-30;1-14-16(18(21)22)13-17(15-5-3-2-4-6-15)20(14)8-7-19-9-11-23-12-10-19;1-6-3-2-4-7(8)5-6;1-4-7(5-2)6-3/h2-9,16-17H,10-15H2,1H3,(H,29,32);2-6,13H,7-12H2,1H3,(H,21,22);2-5H,8H2,1H3;4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
N,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 980.23 g/mol, XLogP of 10.49, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;3-methylaniline;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrrole-3-carboxylic acid;2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 157397490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).