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

C54H64ClF6N7O6 — CID 158043703

About 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

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 (PubChem CID 158043703) has the molecular formula C54H64ClF6N7O6 and a molecular weight of 1056.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158043703
• Molecular Formula: C54H64ClF6N7O6
• Molecular Weight: 1056.59 g/mol
• Exact Mass: 1055.45
• IUPAC Name: 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
• SMILES: CCN(CC)CC.COC(=O)Cl.COC(=O)NCCCn1c(-c2ccccc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN
• InChI: InChI=1S/C24H24F3N3O3.C22H22F3N3O.C6H15N.C2H3ClO2/c1-16-20(22(31)29-19-11-6-10-18(14-19)24(25,26)27)15-21(17-8-4-3-5-9-17)30(16)13-7-12-28-23(32)33-2;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;1-4-7(5-2)6-3;1-5-2(3)4/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,28,32)(H,29,31);2-5,7-10,13-14H,6,11-12,26H2,1H3,(H,27,29);4-6H2,1-3H3;1H3
• InChIKey: FIQUFBFBDIFHLY-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 161.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.59
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN(CC)CC.COC(=O)Cl.COC(=O)NCCCn1c(-c2ccccc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C.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;N,N-diethylethanamine;methyl carbonochloridate;methyl N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]carbamate?

The InChIKey is FIQUFBFBDIFHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3.C22H22F3N3O.C6H15N.C2H3ClO2/c1-16-20(22(31)29-19-11-6-10-18(14-19)24(25,26)27)15-21(17-8-4-3-5-9-17)30(16)13-7-12-28-23(32)33-2;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;1-4-7(5-2)6-3;1-5-2(3)4/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,28,32)(H,29,31);2-5,7-10,13-14H,6,11-12,26H2,1H3,(H,27,29);4-6H2,1-3H3;1H3.

What are the key properties of 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?

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 has a molecular weight of 1056.59 g/mol, XLogP of 12.90, 16 rotatable bonds, 4 hydrogen bond donors, and 10 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;N,N-diethylethanamine;methyl carbonochloridate;methyl N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]carbamate is sourced from PubChem (CID 158043703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).