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

C26H29FN4O2 — CID 42791698

IUPAC4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCc1ccc(-n2c(-c3ccc(F)cc3)cc(C(=O)N3CCN(C(=O)N(C)C)CC3)c2C)cc1
InChIInChI=1S/C26H29FN4O2/c1-18-5-11-22(12-6-18)31-19(2)23(17-24(31)20-7-9-21(27)10-8-20)25(32)29-13-15-30(16-14-29)26(33)28(3)4/h5-12,17H,13-16H2,1-4H3
InChIKeyYODZPDCEEMMDAX-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.34
Rot. Bonds3

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

4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 42791698) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID42791698
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCc1ccc(-n2c(-c3ccc(F)cc3)cc(C(=O)N3CCN(C(=O)N(C)C)CC3)c2C)cc1
InChIInChI=1S/C26H29FN4O2/c1-18-5-11-22(12-6-18)31-19(2)23(17-24(31)20-7-9-21(27)10-8-20)25(32)29-13-15-30(16-14-29)26(33)28(3)4/h5-12,17H,13-16H2,1-4H3
InChIKeyYODZPDCEEMMDAX-UHFFFAOYSA-N
XLogP4.34
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
N-(2-fluorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42791676
N-cyclohexyl-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42666402
N-(4-ethylphenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42791680
N-(2,4-dichlorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3468122
N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 5027174
1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone
CID 46127625
N-(3-ethylphenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42666413
[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 42792027
[5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 7213876
(4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4672434

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide (CID 42791698) is 4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide is Cc1ccc(-n2c(-c3ccc(F)cc3)cc(C(=O)N3CCN(C(=O)N(C)C)CC3)c2C)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is YODZPDCEEMMDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-18-5-11-22(12-6-18)31-19(2)23(17-24(31)20-7-9-21(27)10-8-20)25(32)29-13-15-30(16-14-29)26(33)28(3)4/h5-12,17H,13-16H2,1-4H3.
What are the key properties of 4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 42791698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).