N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide

C33H37FN4O — CID 45278885

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(-c4ccc(F)cc4)c3C)CC2)c1C
InChIInChI=1S/C33H37FN4O/c1-24-9-7-12-31(25(24)2)37-21-19-36(20-22-37)18-8-17-35-33(39)30-23-32(27-10-5-4-6-11-27)38(26(30)3)29-15-13-28(34)14-16-29/h4-7,9-16,23H,8,17-22H2,1-3H3,(H,35,39)
InChIKeyXXLRZXFIYXHDKX-UHFFFAOYSA-N
MW524.68 g/mol
LogP6.15
Rot. Bonds8

About N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide (PubChem CID 45278885) has the molecular formula C33H37FN4O and a molecular weight of 524.68 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
PubChem CID45278885
Molecular FormulaC33H37FN4O
Molecular Weight524.68 g/mol
Exact Mass524.30
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(-c4ccc(F)cc4)c3C)CC2)c1C
InChIInChI=1S/C33H37FN4O/c1-24-9-7-12-31(25(24)2)37-21-19-36(20-22-37)18-8-17-35-33(39)30-23-32(27-10-5-4-6-11-27)38(26(30)3)29-15-13-28(34)14-16-29/h4-7,9-16,23H,8,17-22H2,1-3H3,(H,35,39)
InChIKeyXXLRZXFIYXHDKX-UHFFFAOYSA-N
XLogP6.15
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
CID 45278886
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide
CID 45279304
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-(4-methylphenyl)-2-phenylimidazole-4-carboxamide
CID 67495094
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-fluorophenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
CID 67495492
1-(4-fluorophenyl)-2-methyl-5-phenyl-N-propylpyrrole-3-carboxamide
CID 7212800
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethyl-1-phenylimidazole-4-carboxamide;dihydrochloride
CID 54576800
1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
CID 67496046
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide
CID 66899060
N-butyl-1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
CID 7230351
1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119393216
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide
CID 45278883
N-[3-[4-(2-cyanophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide;hydrochloride
CID 67319410

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide (CID 45278885) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide is Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(-c4ccc(F)cc4)c3C)CC2)c1C.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide?
The InChIKey is XXLRZXFIYXHDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O/c1-24-9-7-12-31(25(24)2)37-21-19-36(20-22-37)18-8-17-35-33(39)30-23-32(27-10-5-4-6-11-27)38(26(30)3)29-15-13-28(34)14-16-29/h4-7,9-16,23H,8,17-22H2,1-3H3,(H,35,39).
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide has a molecular weight of 524.68 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 45278885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).