[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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Related Compounds

Benzimidazole-urea, 47
CID 17755232
Pad2-IN-2
CID 134580796
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methoxybenzamide
CID 2787162
7-(5-methoxy-1H-benzo[d]imidazol-2-yl)isoindolin-1-one
CID 16666858
1''-(5-methoxy-1H-benzo[d]imidazol-2-yl)-3H-spiro[isobenzofuran-1,4''-piperidin]-3-one
CID 22325338
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(3-methoxybiphenyl-4-yl)methanone
CID 44565606
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(4''-methoxybiphenyl-4-yl)methanone
CID 44565808
(4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)(4''-(trifluoromethoxy)biphenyl-4-yl)methanone
CID 44565824
methyl 2-isopropyl-5-((3-(5-methoxy-1H-benzo[d]imidazol-2-yl)propyl)(methyl)amino)-2-(4-methoxyphenyl)pentanoate
CID 44577817
N-(3,4-dimethylphenyl)-2-(4-methoxy-2,6-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 66965566
(5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione
CID 71549692
2-[4-[[5-(cyclopropylmethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid
CID 147962823

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).