1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C28H28FN3O2 — CID 17003512

IUPAC1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OCCCCn2c(C3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H28FN3O2/c1-20-12-14-22(15-13-20)34-17-7-6-16-31-26-11-5-3-9-24(26)30-28(31)21-18-27(33)32(19-21)25-10-4-2-8-23(25)29/h2-5,8-15,21H,6-7,16-19H2,1H3
InChIKeySYIRMICNKXLDMZ-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.86
Rot. Bonds8

About 1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17003512) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17003512
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(OCCCCn2c(C3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H28FN3O2/c1-20-12-14-22(15-13-20)34-17-7-6-16-31-26-11-5-3-9-24(26)30-28(31)21-18-27(33)32(19-21)25-10-4-2-8-23(25)29/h2-5,8-15,21H,6-7,16-19H2,1H3
InChIKeySYIRMICNKXLDMZ-UHFFFAOYSA-N
XLogP5.86
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.86
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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Related Compounds

4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003459
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 40813831
(4S)-1-(2-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 29347150
(4R)-1-(2-methoxyphenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40836155
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
1-(2,4-dimethylphenyl)-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002939
4-(1-dodecylbenzimidazol-2-yl)-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003416
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003473
(4R)-1-(2-bromophenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814623
(4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814069
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964873
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 4038407

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17003512) is 1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(OCCCCn2c(C3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is SYIRMICNKXLDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-20-12-14-22(15-13-20)34-17-7-6-16-31-26-11-5-3-9-24(26)30-28(31)21-18-27(33)32(19-21)25-10-4-2-8-23(25)29/h2-5,8-15,21H,6-7,16-19H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 457.55 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17003512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).