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

C30H27Cl2FN4O2 — CID 3468122

IUPACN-(2,4-dichlorophenyl)-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)Nc4ccc(Cl)cc4Cl)CC3)c2C)cc1
InChIInChI=1S/C30H27Cl2FN4O2/c1-19-3-10-24(11-4-19)37-20(2)25(18-28(37)21-5-8-23(33)9-6-21)29(38)35-13-15-36(16-14-35)30(39)34-27-12-7-22(31)17-26(27)32/h3-12,17-18H,13-16H2,1-2H3,(H,34,39)
InChIKeySOZRCSSYWLSULM-UHFFFAOYSA-N
MW565.48 g/mol
LogP7.20
Rot. Bonds4

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

N-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide (PubChem CID 3468122) has the molecular formula C30H27Cl2FN4O2 and a molecular weight of 565.48 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
PubChem CID3468122
Molecular FormulaC30H27Cl2FN4O2
Molecular Weight565.48 g/mol
Exact Mass564.15
IUPAC NameN-(2,4-dichlorophenyl)-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)Nc4ccc(Cl)cc4Cl)CC3)c2C)cc1
InChIInChI=1S/C30H27Cl2FN4O2/c1-19-3-10-24(11-4-19)37-20(2)25(18-28(37)21-5-8-23(33)9-6-21)29(38)35-13-15-36(16-14-35)30(39)34-27-12-7-22(31)17-26(27)32/h3-12,17-18H,13-16H2,1-2H3,(H,34,39)
InChIKeySOZRCSSYWLSULM-UHFFFAOYSA-N
XLogP7.20
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.48
LogP ≤ 57.20
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-(4-ethylphenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42791680
N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 5027174
N-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42666417
4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 3873522
4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 42791698
N-(3-ethylphenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42666413
N-cyclohexyl-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42666402
N-(2,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 5129909
4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3891459
[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42785291
(3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 46127616

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide (CID 3468122) is N-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-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)Nc4ccc(Cl)cc4Cl)CC3)c2C)cc1.
What is the InChIKey of N-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide?
The InChIKey is SOZRCSSYWLSULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O2/c1-19-3-10-24(11-4-19)37-20(2)25(18-28(37)21-5-8-23(33)9-6-21)29(38)35-13-15-36(16-14-35)30(39)34-27-12-7-22(31)17-26(27)32/h3-12,17-18H,13-16H2,1-2H3,(H,34,39).
What are the key properties of N-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide?
N-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 565.48 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 3468122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).