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

C21H25FN2O3S — CID 45183979

IUPAC3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(1-thiophen-2-ylethyl)propanamide
SMILESCOc1cc(CC2(CCC(=O)NC(C)c3cccs3)CCC(=O)N2)ccc1F
InChIInChI=1S/C21H25FN2O3S/c1-14(18-4-3-11-28-18)23-19(25)7-9-21(10-8-20(26)24-21)13-15-5-6-16(22)17(12-15)27-2/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyCMTHFPQHVFWXNO-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.74
Rot. Bonds8

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

3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(1-thiophen-2-ylethyl)propanamide (PubChem CID 45183979) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(1-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(1-thiophen-2-ylethyl)propanamide
PubChem CID45183979
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(1-thiophen-2-ylethyl)propanamide
SMILESCOc1cc(CC2(CCC(=O)NC(C)c3cccs3)CCC(=O)N2)ccc1F
InChIInChI=1S/C21H25FN2O3S/c1-14(18-4-3-11-28-18)23-19(25)7-9-21(10-8-20(26)24-21)13-15-5-6-16(22)17(12-15)27-2/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyCMTHFPQHVFWXNO-UHFFFAOYSA-N
XLogP3.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-thiophen-2-ylethyl]propanamide
CID 26280798
3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-thiophen-3-ylpropan-2-yl]propanamide
CID 26354471
3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1R)-1-naphthalen-1-ylethyl]propanamide
CID 42325254
3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide
CID 25290720
3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide
CID 45169517
3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 42405365
N-[(3-chlorophenyl)methyl]-3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 26335072
N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42449551
5-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45240558
3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]propanamide
CID 42248412
3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 26274935
methyl (2S)-3-methyl-2-[3-[(2S)-2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoylamino]butanoate
CID 26281257

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(1-thiophen-2-ylethyl)propanamide?
The IUPAC name of 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(1-thiophen-2-ylethyl)propanamide (CID 45183979) is 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(1-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(1-thiophen-2-ylethyl)propanamide?
The canonical SMILES for 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(1-thiophen-2-ylethyl)propanamide is COc1cc(CC2(CCC(=O)NC(C)c3cccs3)CCC(=O)N2)ccc1F.
What is the InChIKey of 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(1-thiophen-2-ylethyl)propanamide?
The InChIKey is CMTHFPQHVFWXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-14(18-4-3-11-28-18)23-19(25)7-9-21(10-8-20(26)24-21)13-15-5-6-16(22)17(12-15)27-2/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(1-thiophen-2-ylethyl)propanamide?
3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(1-thiophen-2-ylethyl)propanamide has a molecular weight of 404.51 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(1-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 45183979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).