4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C28H26F3N3O2 — CID 4753867

IUPAC4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCc1ccccc1OCCCn1c(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21
InChIInChI=1S/C28H26F3N3O2/c1-19-8-2-5-13-25(19)36-15-7-14-33-24-12-4-3-11-23(24)32-27(33)20-16-26(35)34(18-20)22-10-6-9-21(17-22)28(29,30)31/h2-6,8-13,17,20H,7,14-16,18H2,1H3
InChIKeyPCXOGQPPDFMNAL-UHFFFAOYSA-N
MW493.53 g/mol
LogP6.35
Rot. Bonds7

About 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 4753867) has the molecular formula C28H26F3N3O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID4753867
Molecular FormulaC28H26F3N3O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCc1ccccc1OCCCn1c(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21
InChIInChI=1S/C28H26F3N3O2/c1-19-8-2-5-13-25(19)36-15-7-14-33-24-12-4-3-11-23(24)32-27(33)20-16-26(35)34(18-20)22-10-6-9-21(17-22)28(29,30)31/h2-6,8-13,17,20H,7,14-16,18H2,1H3
InChIKeyPCXOGQPPDFMNAL-UHFFFAOYSA-N
XLogP6.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 4753867) is 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is Cc1ccccc1OCCCn1c(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21.
What is the InChIKey of 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is PCXOGQPPDFMNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O2/c1-19-8-2-5-13-25(19)36-15-7-14-33-24-12-4-3-11-23(24)32-27(33)20-16-26(35)34(18-20)22-10-6-9-21(17-22)28(29,30)31/h2-6,8-13,17,20H,7,14-16,18H2,1H3.
What are the key properties of 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 493.53 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 4753867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).