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

C29H26BrFN4O2 — CID 42666417

IUPACN-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
SMILESCc1c(C(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)cc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C29H26BrFN4O2/c1-20-24(19-27(21-11-13-22(31)14-12-21)35(20)23-7-3-2-4-8-23)28(36)33-15-17-34(18-16-33)29(37)32-26-10-6-5-9-25(26)30/h2-14,19H,15-18H2,1H3,(H,32,37)
InChIKeyXCOCLXYCGFNHLQ-UHFFFAOYSA-N
MW561.46 g/mol
LogP6.34
Rot. Bonds4

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

N-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide (PubChem CID 42666417) has the molecular formula C29H26BrFN4O2 and a molecular weight of 561.46 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
PubChem CID42666417
Molecular FormulaC29H26BrFN4O2
Molecular Weight561.46 g/mol
Exact Mass560.12
IUPAC NameN-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
SMILESCc1c(C(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)cc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C29H26BrFN4O2/c1-20-24(19-27(21-11-13-22(31)14-12-21)35(20)23-7-3-2-4-8-23)28(36)33-15-17-34(18-16-33)29(37)32-26-10-6-5-9-25(26)30/h2-14,19H,15-18H2,1H3,(H,32,37)
InChIKeyXCOCLXYCGFNHLQ-UHFFFAOYSA-N
XLogP6.34
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.46
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42791676
N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 5027174
4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 3873522
N-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3468122
1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone
CID 46127625
N-(4-ethylphenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42791680
N-(3-ethylphenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42666413
4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3640517
4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 42791698
N-cyclohexyl-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42666402
4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 3886209
4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3891459

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide (CID 42666417) is N-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide is Cc1c(C(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)cc(-c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of N-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide?
The InChIKey is XCOCLXYCGFNHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrFN4O2/c1-20-24(19-27(21-11-13-22(31)14-12-21)35(20)23-7-3-2-4-8-23)28(36)33-15-17-34(18-16-33)29(37)32-26-10-6-5-9-25(26)30/h2-14,19H,15-18H2,1H3,(H,32,37).
What are the key properties of N-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide?
N-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 561.46 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 42666417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).