(4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone

C31H31FN2O2 — CID 42785490

IUPAC(4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c(C)n2-c2ccccc2F)cc1
InChIInChI=1S/C31H31FN2O2/c1-22-27(31(35)33-18-16-24(17-19-33)20-23-8-4-3-5-9-23)21-30(25-12-14-26(36-2)15-13-25)34(22)29-11-7-6-10-28(29)32/h3-15,21,24H,16-20H2,1-2H3
InChIKeyPILZBAAODBKLBB-UHFFFAOYSA-N
MW482.60 g/mol
LogP6.70
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone

(4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone (PubChem CID 42785490) has the molecular formula C31H31FN2O2 and a molecular weight of 482.60 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
PubChem CID42785490
Molecular FormulaC31H31FN2O2
Molecular Weight482.60 g/mol
Exact Mass482.24
IUPAC Name(4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c(C)n2-c2ccccc2F)cc1
InChIInChI=1S/C31H31FN2O2/c1-22-27(31(35)33-18-16-24(17-19-33)20-23-8-4-3-5-9-23)21-30(25-12-14-26(36-2)15-13-25)34(22)29-11-7-6-10-28(29)32/h3-15,21,24H,16-20H2,1-2H3
InChIKeyPILZBAAODBKLBB-UHFFFAOYSA-N
XLogP6.70
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 56.70
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

(4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42665829
cyclohexyl-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42791959
(4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4672434
1-[4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
CID 42791971
1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 42666460
N-(3,5-dimethoxyphenyl)-4-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3987229
[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666461
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
CID 42665692
(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone
CID 27553728
[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-piperidin-1-ylmethanone
CID 42785550
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4273924

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone (CID 42785490) is (4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c(C)n2-c2ccccc2F)cc1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
The InChIKey is PILZBAAODBKLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O2/c1-22-27(31(35)33-18-16-24(17-19-33)20-23-8-4-3-5-9-23)21-30(25-12-14-26(36-2)15-13-25)34(22)29-11-7-6-10-28(29)32/h3-15,21,24H,16-20H2,1-2H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone?
(4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone has a molecular weight of 482.60 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone is sourced from PubChem (CID 42785490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).