4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide

C31H32N4O3 — CID 42666320

IUPAC4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCOc1cccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(C(=O)Nc4cccc(C)c4)CC3)c2C)c1
InChIInChI=1S/C31H32N4O3/c1-22-9-7-12-25(19-22)32-31(37)34-17-15-33(16-18-34)30(36)28-21-29(24-10-5-4-6-11-24)35(23(28)2)26-13-8-14-27(20-26)38-3/h4-14,19-21H,15-18H2,1-3H3,(H,32,37)
InChIKeySLJCMNPQSDMFSG-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.76
Rot. Bonds5

About 4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide

4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 42666320) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID42666320
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCOc1cccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(C(=O)Nc4cccc(C)c4)CC3)c2C)c1
InChIInChI=1S/C31H32N4O3/c1-22-9-7-12-25(19-22)32-31(37)34-17-15-33(16-18-34)30(36)28-21-29(24-10-5-4-6-11-24)35(23(28)2)26-13-8-14-27(20-26)38-3/h4-14,19-21H,15-18H2,1-3H3,(H,32,37)
InChIKeySLJCMNPQSDMFSG-UHFFFAOYSA-N
XLogP5.76
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789101
4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42789154
ethyl 4-[[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carbonyl]amino]benzoate
CID 3907258
4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3640517
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
4-(3-methoxyphenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 16645833
4-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 3907261
N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3638949
N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 4256960
4-(2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56510461
4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
CID 42789144
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide (CID 42666320) is 4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide is COc1cccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(C(=O)Nc4cccc(C)c4)CC3)c2C)c1.
What is the InChIKey of 4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is SLJCMNPQSDMFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-22-9-7-12-25(19-22)32-31(37)34-17-15-33(16-18-34)30(36)28-21-29(24-10-5-4-6-11-24)35(23(28)2)26-13-8-14-27(20-26)38-3/h4-14,19-21H,15-18H2,1-3H3,(H,32,37).
What are the key properties of 4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42666320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).