1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one

C36H52FN3O — CID 17005570

IUPAC1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCCCn1c(C2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21
InChIInChI=1S/C36H52FN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-40-34-21-18-17-20-33(34)38-36(40)31-27-35(41)39(29-31)28-30-22-24-32(37)25-23-30/h17-18,20-25,31H,2-16,19,26-29H2,1H3
InChIKeyKPBSDCWSKUVMBD-UHFFFAOYSA-N
MW561.83 g/mol
LogP9.95
Rot. Bonds20

About 1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one

1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 17005570) has the molecular formula C36H52FN3O and a molecular weight of 561.83 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
PubChem CID17005570
Molecular FormulaC36H52FN3O
Molecular Weight561.83 g/mol
Exact Mass561.41
IUPAC Name1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCCCn1c(C2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21
InChIInChI=1S/C36H52FN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-40-34-21-18-17-20-33(34)38-36(40)31-27-35(41)39(29-31)28-30-22-24-32(37)25-23-30/h17-18,20-25,31H,2-16,19,26-29H2,1H3
InChIKeyKPBSDCWSKUVMBD-UHFFFAOYSA-N
XLogP9.95
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.83
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(1-butylbenzimidazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 25346319
(4S)-4-(1-butylbenzimidazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 25346317
1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005433
4-(1-decylbenzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242754
(4R)-4-(1-ethylbenzimidazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 40698749
1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17002391
1-ethyl-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17002392
1-(4-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889124
(4R)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 25345342
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 17005650
(4R)-1-benzyl-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7136828
4-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 17005685

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one (CID 17005570) is 1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one is CCCCCCCCCCCCCCCCCCn1c(C2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is KPBSDCWSKUVMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52FN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-40-34-21-18-17-20-33(34)38-36(40)31-27-35(41)39(29-31)28-30-22-24-32(37)25-23-30/h17-18,20-25,31H,2-16,19,26-29H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one?
1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 561.83 g/mol, XLogP of 9.95, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 17005570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).