[2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone

C28H26FN3O2 — CID 118128076

IUPAC[2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone
SMILESC=C1CN(C(=O)c2ccccc2-c2ccc(F)c(C)c2)C(C)(c2nc3ccc(OC)cc3[nH]2)C1
InChIInChI=1S/C28H26FN3O2/c1-17-15-28(3,27-30-24-12-10-20(34-4)14-25(24)31-27)32(16-17)26(33)22-8-6-5-7-21(22)19-9-11-23(29)18(2)13-19/h5-14H,1,15-16H2,2-4H3,(H,30,31)
InChIKeyFLNAQDQHADSSAB-UHFFFAOYSA-N
MW455.53 g/mol
LogP6.00
Rot. Bonds4

About [2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone

[2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone (PubChem CID 118128076) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is [2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone
PubChem CID118128076
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Name[2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone
SMILESC=C1CN(C(=O)c2ccccc2-c2ccc(F)c(C)c2)C(C)(c2nc3ccc(OC)cc3[nH]2)C1
InChIInChI=1S/C28H26FN3O2/c1-17-15-28(3,27-30-24-12-10-20(34-4)14-25(24)31-27)32(16-17)26(33)22-8-6-5-7-21(22)19-9-11-23(29)18(2)13-19/h5-14H,1,15-16H2,2-4H3,(H,30,31)
InChIKeyFLNAQDQHADSSAB-UHFFFAOYSA-N
XLogP6.00
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone?
The IUPAC name of [2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone (CID 118128076) is [2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone is C=C1CN(C(=O)c2ccccc2-c2ccc(F)c(C)c2)C(C)(c2nc3ccc(OC)cc3[nH]2)C1.
What is the InChIKey of [2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone?
The InChIKey is FLNAQDQHADSSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-17-15-28(3,27-30-24-12-10-20(34-4)14-25(24)31-27)32(16-17)26(33)22-8-6-5-7-21(22)19-9-11-23(29)18(2)13-19/h5-14H,1,15-16H2,2-4H3,(H,30,31).
What are the key properties of [2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone?
[2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone has a molecular weight of 455.53 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-methylphenyl)phenyl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]methanone is sourced from PubChem (CID 118128076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).