1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one

C33H46FN3O — CID 19242434

IUPAC1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCn1c(C2CC(=O)N(c3cccc(F)c3)C2)nc2ccccc21
InChIInChI=1S/C33H46FN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-36-31-22-16-15-21-30(31)35-33(36)27-24-32(38)37(26-27)29-20-18-19-28(34)25-29/h15-16,18-22,25,27H,2-14,17,23-24,26H2,1H3
InChIKeyGGPWNCSWPKVLMM-UHFFFAOYSA-N
MW519.75 g/mol
LogP9.18
Rot. Bonds17

About 1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one

1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 19242434) has the molecular formula C33H46FN3O and a molecular weight of 519.75 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
PubChem CID19242434
Molecular FormulaC33H46FN3O
Molecular Weight519.75 g/mol
Exact Mass519.36
IUPAC Name1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCCCCCCCCCCCn1c(C2CC(=O)N(c3cccc(F)c3)C2)nc2ccccc21
InChIInChI=1S/C33H46FN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-36-31-22-16-15-21-30(31)35-33(36)27-24-32(38)37(26-27)29-20-18-19-28(34)25-29/h15-16,18-22,25,27H,2-14,17,23-24,26H2,1H3
InChIKeyGGPWNCSWPKVLMM-UHFFFAOYSA-N
XLogP9.18
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.75
LogP ≤ 59.18
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

1-(4-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889124
(4S)-1-(4-fluorophenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698975
1-(3-methoxyphenyl)-4-(1-nonylbenzimidazol-2-yl)pyrrolidin-2-one
CID 5188387
1-(3,5-dimethylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17004183
(4S)-1-(4-methylphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
CID 94371555
4-(1-dodecylbenzimidazol-2-yl)-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003416
1-(4-chlorophenyl)-4-(1-nonylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889044
1-(4-chlorophenyl)-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889038
1-(4-methylphenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 3841215
(4S)-1-(2,6-dimethylphenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 27407290
4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one
CID 17002249
(4S)-4-(1-butylbenzimidazol-2-yl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 7080382

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one (CID 19242434) is 1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one is CCCCCCCCCCCCCCCCn1c(C2CC(=O)N(c3cccc(F)c3)C2)nc2ccccc21.
What is the InChIKey of 1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is GGPWNCSWPKVLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-36-31-22-16-15-21-30(31)35-33(36)27-24-32(38)37(26-27)29-20-18-19-28(34)25-29/h15-16,18-22,25,27H,2-14,17,23-24,26H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one?
1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 519.75 g/mol, XLogP of 9.18, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 19242434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).