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

C22H27FN2O3S — CID 26354471

IUPAC3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-thiophen-3-ylpropan-2-yl]propanamide
SMILESCOc1cc(C[C@]2(CCC(=O)N[C@@H](C)Cc3ccsc3)CCC(=O)N2)ccc1F
InChIInChI=1S/C22H27FN2O3S/c1-15(11-17-7-10-29-14-17)24-20(26)5-8-22(9-6-21(27)25-22)13-16-3-4-18(23)19(12-16)28-2/h3-4,7,10,12,14-15H,5-6,8-9,11,13H2,1-2H3,(H,24,26)(H,25,27)/t15-,22-/m0/s1
InChIKeyQPJGYJPBVNNMNT-NYHFZMIOSA-N
MW418.53 g/mol
LogP3.61
Rot. Bonds9

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

3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-thiophen-3-ylpropan-2-yl]propanamide (PubChem CID 26354471) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-thiophen-3-ylpropan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-thiophen-3-ylpropan-2-yl]propanamide
PubChem CID26354471
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-thiophen-3-ylpropan-2-yl]propanamide
SMILESCOc1cc(C[C@]2(CCC(=O)N[C@@H](C)Cc3ccsc3)CCC(=O)N2)ccc1F
InChIInChI=1S/C22H27FN2O3S/c1-15(11-17-7-10-29-14-17)24-20(26)5-8-22(9-6-21(27)25-22)13-16-3-4-18(23)19(12-16)28-2/h3-4,7,10,12,14-15H,5-6,8-9,11,13H2,1-2H3,(H,24,26)(H,25,27)/t15-,22-/m0/s1
InChIKeyQPJGYJPBVNNMNT-NYHFZMIOSA-N
XLogP3.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.61
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-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(1-thiophen-2-ylethyl)propanamide
CID 45183979
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
N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42449551
N-[(3-chlorophenyl)methyl]-3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 26335072
3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
CID 125161883
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
3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)propanamide
CID 45185306
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-thiophen-3-ylpropan-2-yl]propanamide?
The IUPAC name of 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-thiophen-3-ylpropan-2-yl]propanamide (CID 26354471) is 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-thiophen-3-ylpropan-2-yl]propanamide.
What is the SMILES notation for 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-thiophen-3-ylpropan-2-yl]propanamide?
The canonical SMILES for 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-thiophen-3-ylpropan-2-yl]propanamide is COc1cc(C[C@]2(CCC(=O)N[C@@H](C)Cc3ccsc3)CCC(=O)N2)ccc1F.
What is the InChIKey of 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-thiophen-3-ylpropan-2-yl]propanamide?
The InChIKey is QPJGYJPBVNNMNT-NYHFZMIOSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-15(11-17-7-10-29-14-17)24-20(26)5-8-22(9-6-21(27)25-22)13-16-3-4-18(23)19(12-16)28-2/h3-4,7,10,12,14-15H,5-6,8-9,11,13H2,1-2H3,(H,24,26)(H,25,27)/t15-,22-/m0/s1.
What are the key properties of 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-thiophen-3-ylpropan-2-yl]propanamide?
3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-thiophen-3-ylpropan-2-yl]propanamide has a molecular weight of 418.53 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(2S)-1-thiophen-3-ylpropan-2-yl]propanamide is sourced from PubChem (CID 26354471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).