3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide

C21H27FN4O3 — CID 45173256

IUPAC3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide
SMILESCOc1ccc(CC2(CCC(=O)NCCCn3ccnc3)CCC(=O)N2)c(F)c1
InChIInChI=1S/C21H27FN4O3/c1-29-17-4-3-16(18(22)13-17)14-21(8-6-20(28)25-21)7-5-19(27)24-9-2-11-26-12-10-23-15-26/h3-4,10,12-13,15H,2,5-9,11,14H2,1H3,(H,24,27)(H,25,28)
InChIKeyFRAQYAOCTKFHJJ-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.21
Rot. Bonds10

About 3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide

3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide (PubChem CID 45173256) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide
PubChem CID45173256
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide
SMILESCOc1ccc(CC2(CCC(=O)NCCCn3ccnc3)CCC(=O)N2)c(F)c1
InChIInChI=1S/C21H27FN4O3/c1-29-17-4-3-16(18(22)13-17)14-21(8-6-20(28)25-21)7-5-19(27)24-9-2-11-26-12-10-23-15-26/h3-4,10,12-13,15H,2,5-9,11,14H2,1H3,(H,24,27)(H,25,28)
InChIKeyFRAQYAOCTKFHJJ-UHFFFAOYSA-N
XLogP2.21
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide?
The IUPAC name of 3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide (CID 45173256) is 3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide.
What is the SMILES notation for 3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide?
The canonical SMILES for 3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide is COc1ccc(CC2(CCC(=O)NCCCn3ccnc3)CCC(=O)N2)c(F)c1.
What is the InChIKey of 3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide?
The InChIKey is FRAQYAOCTKFHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-29-17-4-3-16(18(22)13-17)14-21(8-6-20(28)25-21)7-5-19(27)24-9-2-11-26-12-10-23-15-26/h3-4,10,12-13,15H,2,5-9,11,14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide?
3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide has a molecular weight of 402.47 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide is sourced from PubChem (CID 45173256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).