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

C52H58F6N6O5 — CID 160992420

IUPAC2-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
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCCN1CCOCC1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N3O2.C19H24N2O3.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;1-15-17(19(22)23)14-18(16-6-3-2-4-7-16)21(15)9-5-8-20-10-12-24-13-11-20;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);2-4,6-7,14H,5,8-13H2,1H3,(H,22,23);1-4H,11H2
InChIKeyTUUQRQYTPDJBHZ-UHFFFAOYSA-N
MW961.06 g/mol
LogP10.63
Rot. Bonds13

About 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

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 (PubChem CID 160992420) has the molecular formula C52H58F6N6O5 and a molecular weight of 961.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID160992420
Molecular FormulaC52H58F6N6O5
Molecular Weight961.06 g/mol
Exact Mass960.44
IUPAC Name2-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
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCCN1CCOCC1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N3O2.C19H24N2O3.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;1-15-17(19(22)23)14-18(16-6-3-2-4-7-16)21(15)9-5-8-20-10-12-24-13-11-20;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);2-4,6-7,14H,5,8-13H2,1H3,(H,22,23);1-4H,11H2
InChIKeyTUUQRQYTPDJBHZ-UHFFFAOYSA-N
XLogP10.63
TPSA127.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.06
LogP ≤ 510.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 58879008
[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
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
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
2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-(trifluoromethyl)aniline
CID 157460134
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
5-(3-morpholin-4-ylprop-1-ynyl)-6-phenylpyridine-3-carboxylic acid;5-(3-morpholin-4-ylprop-1-ynyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;3-(trifluoromethyl)aniline
CID 158943923
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCCN1CCOCC1.Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is TUUQRQYTPDJBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O2.C19H24N2O3.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;1-15-17(19(22)23)14-18(16-6-3-2-4-7-16)21(15)9-5-8-20-10-12-24-13-11-20;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);2-4,6-7,14H,5,8-13H2,1H3,(H,22,23);1-4H,11H2.
What are the key properties of 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?
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 has a molecular weight of 961.06 g/mol, XLogP of 10.63, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160992420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).