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

C30H29ClN4O3 — CID 42789101

IUPACN-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
SMILESCOc1cccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)c2C)c1
InChIInChI=1S/C30H29ClN4O3/c1-21-27(20-28(22-7-4-3-5-8-22)35(21)25-9-6-10-26(19-25)38-2)29(36)33-15-17-34(18-16-33)30(37)32-24-13-11-23(31)12-14-24/h3-14,19-20H,15-18H2,1-2H3,(H,32,37)
InChIKeyQEGVETRCPZIWFF-UHFFFAOYSA-N
MW529.04 g/mol
LogP6.10
Rot. Bonds5

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

N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide (PubChem CID 42789101) has the molecular formula C30H29ClN4O3 and a molecular weight of 529.04 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
PubChem CID42789101
Molecular FormulaC30H29ClN4O3
Molecular Weight529.04 g/mol
Exact Mass528.19
IUPAC NameN-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
SMILESCOc1cccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)c2C)c1
InChIInChI=1S/C30H29ClN4O3/c1-21-27(20-28(22-7-4-3-5-8-22)35(21)25-9-6-10-26(19-25)38-2)29(36)33-15-17-34(18-16-33)30(37)32-24-13-11-23(31)12-14-24/h3-14,19-20H,15-18H2,1-2H3,(H,32,37)
InChIKeyQEGVETRCPZIWFF-UHFFFAOYSA-N
XLogP6.10
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 56.10
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

4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42666320
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
N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3638949
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3918874
4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
CID 42789144
4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3640517
N-(4-ethylphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789141
N-(4-ethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789139
N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 5129909
4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 3873522

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide (CID 42789101) is N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide is COc1cccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)c2C)c1.
What is the InChIKey of N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide?
The InChIKey is QEGVETRCPZIWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3/c1-21-27(20-28(22-7-4-3-5-8-22)35(21)25-9-6-10-26(19-25)38-2)29(36)33-15-17-34(18-16-33)30(37)32-24-13-11-23(31)12-14-24/h3-14,19-20H,15-18H2,1-2H3,(H,32,37).
What are the key properties of N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 529.04 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 42789101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).