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

C44H46ClF3N4O4 — CID 158097090

IUPAC1-(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
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCCl.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCCO.Cc1cccc(N)c1
InChIInChI=1S/C22H20ClF3N2O.C15H17NO3.C7H9N/c1-15-19(21(29)27-18-10-5-9-17(13-18)22(24,25)26)14-20(28(15)12-6-11-23)16-7-3-2-4-8-16;1-11-13(15(18)19)10-14(16(11)8-5-9-17)12-6-3-2-4-7-12;1-6-3-2-4-7(8)5-6/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,27,29);2-4,6-7,10,17H,5,8-9H2,1H3,(H,18,19);2-5H,8H2,1H3
InChIKeyFOUMOPAYKMOBAP-UHFFFAOYSA-N
MW787.32 g/mol
LogP10.48
Rot. Bonds11

About 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

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 (PubChem CID 158097090) has the molecular formula C44H46ClF3N4O4 and a molecular weight of 787.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID158097090
Molecular FormulaC44H46ClF3N4O4
Molecular Weight787.32 g/mol
Exact Mass786.32
IUPAC Name1-(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
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCCl.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCCO.Cc1cccc(N)c1
InChIInChI=1S/C22H20ClF3N2O.C15H17NO3.C7H9N/c1-15-19(21(29)27-18-10-5-9-17(13-18)22(24,25)26)14-20(28(15)12-6-11-23)16-7-3-2-4-8-16;1-11-13(15(18)19)10-14(16(11)8-5-9-17)12-6-3-2-4-7-12;1-6-3-2-4-7(8)5-6/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,27,29);2-4,6-7,10,17H,5,8-9H2,1H3,(H,18,19);2-5H,8H2,1H3
InChIKeyFOUMOPAYKMOBAP-UHFFFAOYSA-N
XLogP10.48
TPSA122.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.32
LogP ≤ 510.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

C66H68CaF2N4O10
CID 101610369
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CID 123541633
Atorvastatin calcium salt trihydrate
CID 131674667
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
1-(3-aminopropyl)-2-methyl-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;N,N-diethylethanamine;methyl carbonochloridate;methyl N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]carbamate
CID 158043703
1-(3-aminopropyl)-2-methyl-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;1-(3-chloropropyl)-2-methyl-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 159578374
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
C66H70CaN4O10
CID 101864657
calcium;(3S,5R)-7-[2-(4-fluorophenyl)-4-(C-oxido-N-phenylcarbonimidoyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;(3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 102459036
calcium;(3S,5S)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoate
CID 131675279

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCCl.Cc1c(C(=O)O)cc(-c2ccccc2)n1CCCO.Cc1cccc(N)c1.
What is the InChIKey of 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?
The InChIKey is FOUMOPAYKMOBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O.C15H17NO3.C7H9N/c1-15-19(21(29)27-18-10-5-9-17(13-18)22(24,25)26)14-20(28(15)12-6-11-23)16-7-3-2-4-8-16;1-11-13(15(18)19)10-14(16(11)8-5-9-17)12-6-3-2-4-7-12;1-6-3-2-4-7(8)5-6/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,27,29);2-4,6-7,10,17H,5,8-9H2,1H3,(H,18,19);2-5H,8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 787.32 g/mol, XLogP of 10.48, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158097090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).