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

C44H42ClF6N5O2 — CID 159578374

IUPAC1-(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
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCCl.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN
InChIInChI=1S/C22H20ClF3N2O.C22H22F3N3O/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;1-15-19(21(29)27-18-10-5-9-17(13-18)22(23,24)25)14-20(28(15)12-6-11-26)16-7-3-2-4-8-16/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,27,29);2-5,7-10,13-14H,6,11-12,26H2,1H3,(H,27,29)
InChIKeyMIRSNLXEJINOLQ-UHFFFAOYSA-N
MW822.29 g/mol
LogP11.45
Rot. Bonds12

About 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

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 (PubChem CID 159578374) has the molecular formula C44H42ClF6N5O2 and a molecular weight of 822.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID159578374
Molecular FormulaC44H42ClF6N5O2
Molecular Weight822.29 g/mol
Exact Mass821.29
IUPAC Name1-(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
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCCl.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN
InChIInChI=1S/C22H20ClF3N2O.C22H22F3N3O/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;1-15-19(21(29)27-18-10-5-9-17(13-18)22(23,24)25)14-20(28(15)12-6-11-26)16-7-3-2-4-8-16/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,27,29);2-5,7-10,13-14H,6,11-12,26H2,1H3,(H,27,29)
InChIKeyMIRSNLXEJINOLQ-UHFFFAOYSA-N
XLogP11.45
TPSA94.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.29
LogP ≤ 511.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(3-chlorophenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278964
1-benzyl-N-(3-(4-(2,3-dimethylphenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278965
2-methyl-5-phenyl-1-propyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-3-carboxamide;hydrochloride
CID 49863777
N-(3-(4-(2,4-Difluorophenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1-propyl-1H-pyrrole-3-carboxamide
CID 49863776
1-butyl-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 16751917
1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-(pyrrolidine-1-carbonyl)indole-3-carboxamide
CID 25060262
2-methyl-1-[3-(methylamino)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 66575133
2-methyl-5-phenyl-1-(3-piperidin-1-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 71465909
5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 71466193
1-(3-aminopropyl)-2-methyl-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 89943889
methyl N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]carbamate
CID 89943959

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCCl.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN.
What is the InChIKey of 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?
The InChIKey is MIRSNLXEJINOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O.C22H22F3N3O/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;1-15-19(21(29)27-18-10-5-9-17(13-18)22(23,24)25)14-20(28(15)12-6-11-26)16-7-3-2-4-8-16/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,27,29);2-5,7-10,13-14H,6,11-12,26H2,1H3,(H,27,29).
What are the key properties of 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?
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 has a molecular weight of 822.29 g/mol, XLogP of 11.45, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159578374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).