(4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone

C30H29FN2O — CID 4672434

IUPAC(4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
SMILESCc1c(C(=O)N2CCC(Cc3ccccc3)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C30H29FN2O/c1-22-28(30(34)32-18-16-24(17-19-32)20-23-8-4-2-5-9-23)21-29(25-10-6-3-7-11-25)33(22)27-14-12-26(31)13-15-27/h2-15,21,24H,16-20H2,1H3
InChIKeyRPUZCQYDGNWPLK-UHFFFAOYSA-N
MW452.57 g/mol
LogP6.69
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone

(4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone (PubChem CID 4672434) has the molecular formula C30H29FN2O and a molecular weight of 452.57 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
PubChem CID4672434
Molecular FormulaC30H29FN2O
Molecular Weight452.57 g/mol
Exact Mass452.23
IUPAC Name(4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
SMILESCc1c(C(=O)N2CCC(Cc3ccccc3)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C30H29FN2O/c1-22-28(30(34)32-18-16-24(17-19-32)20-23-8-4-2-5-9-23)21-29(25-10-6-3-7-11-25)33(22)27-14-12-26(31)13-15-27/h2-15,21,24H,16-20H2,1H3
InChIKeyRPUZCQYDGNWPLK-UHFFFAOYSA-N
XLogP6.69
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42785490
(4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42665829
1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 58358774
1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone
CID 46127625
4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 42791698
(4-benzylpiperidin-1-yl)-[7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 46074606
N-(3-ethylphenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42666413
methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 102252856
N-[1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]benzamide
CID 18268324
N-cyclohexyl-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42666402
N-(2-fluorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42791676
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541051

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone (CID 4672434) is (4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone is Cc1c(C(=O)N2CCC(Cc3ccccc3)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
The InChIKey is RPUZCQYDGNWPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O/c1-22-28(30(34)32-18-16-24(17-19-32)20-23-8-4-2-5-9-23)21-29(25-10-6-3-7-11-25)33(22)27-14-12-26(31)13-15-27/h2-15,21,24H,16-20H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
(4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone has a molecular weight of 452.57 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone is sourced from PubChem (CID 4672434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).