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

C30H28BrFN4O2 — CID 5027174

IUPACN-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
SMILESCc1ccc(-n2c(-c3ccc(F)cc3)cc(C(=O)N3CCN(C(=O)Nc4cccc(Br)c4)CC3)c2C)cc1
InChIInChI=1S/C30H28BrFN4O2/c1-20-6-12-26(13-7-20)36-21(2)27(19-28(36)22-8-10-24(32)11-9-22)29(37)34-14-16-35(17-15-34)30(38)33-25-5-3-4-23(31)18-25/h3-13,18-19H,14-17H2,1-2H3,(H,33,38)
InChIKeyWUVDZWWLSDWDEU-UHFFFAOYSA-N
MW575.48 g/mol
LogP6.65
Rot. Bonds4

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

N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide (PubChem CID 5027174) has the molecular formula C30H28BrFN4O2 and a molecular weight of 575.48 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
PubChem CID5027174
Molecular FormulaC30H28BrFN4O2
Molecular Weight575.48 g/mol
Exact Mass574.14
IUPAC NameN-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
SMILESCc1ccc(-n2c(-c3ccc(F)cc3)cc(C(=O)N3CCN(C(=O)Nc4cccc(Br)c4)CC3)c2C)cc1
InChIInChI=1S/C30H28BrFN4O2/c1-20-6-12-26(13-7-20)36-21(2)27(19-28(36)22-8-10-24(32)11-9-22)29(37)34-14-16-35(17-15-34)30(38)33-25-5-3-4-23(31)18-25/h3-13,18-19H,14-17H2,1-2H3,(H,33,38)
InChIKeyWUVDZWWLSDWDEU-UHFFFAOYSA-N
XLogP6.65
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.48
LogP ≤ 56.65
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-(3-ethylphenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42666413
N-(4-ethylphenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42791680
N-(2-fluorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42791676
N-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42666417
N-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3468122
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-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42666320
(3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 46127616
[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42785291
4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42789154
N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3987229

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide (CID 5027174) is N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide is Cc1ccc(-n2c(-c3ccc(F)cc3)cc(C(=O)N3CCN(C(=O)Nc4cccc(Br)c4)CC3)c2C)cc1.
What is the InChIKey of N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide?
The InChIKey is WUVDZWWLSDWDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrFN4O2/c1-20-6-12-26(13-7-20)36-21(2)27(19-28(36)22-8-10-24(32)11-9-22)29(37)34-14-16-35(17-15-34)30(38)33-25-5-3-4-23(31)18-25/h3-13,18-19H,14-17H2,1-2H3,(H,33,38).
What are the key properties of N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide?
N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 575.48 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 5027174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).