3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide

C27H37FN2O4 — CID 25290720

IUPAC3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide
SMILESCOc1cc(C[C@]2(CCC(=O)N[C@@H](C)C34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)CCC(=O)N2)ccc1F
InChIInChI=1S/C27H37FN2O4/c1-17(25-11-19-9-20(12-25)15-27(33,14-19)16-25)29-23(31)5-7-26(8-6-24(32)30-26)13-18-3-4-21(28)22(10-18)34-2/h3-4,10,17,19-20,33H,5-9,11-16H2,1-2H3,(H,29,31)(H,30,32)/t17-,19-,20+,25?,26-,27?/m0/s1
InChIKeyBWDJMMLPOLLMFO-IHYVXYOYSA-N
MW472.60 g/mol
LogP3.64
Rot. Bonds8

About 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide

3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide (PubChem CID 25290720) has the molecular formula C27H37FN2O4 and a molecular weight of 472.60 g/mol. Its IUPAC name is 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide.

Molecular Properties

Compound Name3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide
PubChem CID25290720
Molecular FormulaC27H37FN2O4
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide
SMILESCOc1cc(C[C@]2(CCC(=O)N[C@@H](C)C34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)CCC(=O)N2)ccc1F
InChIInChI=1S/C27H37FN2O4/c1-17(25-11-19-9-20(12-25)15-27(33,14-19)16-25)29-23(31)5-7-26(8-6-24(32)30-26)13-18-3-4-21(28)22(10-18)34-2/h3-4,10,17,19-20,33H,5-9,11-16H2,1-2H3,(H,29,31)(H,30,32)/t17-,19-,20+,25?,26-,27?/m0/s1
InChIKeyBWDJMMLPOLLMFO-IHYVXYOYSA-N
XLogP3.64
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide
CID 45169517
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-[(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
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
(5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42434770
N-[1-(1-adamantyl)-2-methylpropan-2-yl]-3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45175104
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-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 42405365
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide?
The IUPAC name of 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) is 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide.
What is the SMILES notation for 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide?
The canonical SMILES for 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide is COc1cc(C[C@]2(CCC(=O)N[C@@H](C)C34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)CCC(=O)N2)ccc1F.
What is the InChIKey of 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide?
The InChIKey is BWDJMMLPOLLMFO-IHYVXYOYSA-N. The full InChI is InChI=1S/C27H37FN2O4/c1-17(25-11-19-9-20(12-25)15-27(33,14-19)16-25)29-23(31)5-7-26(8-6-24(32)30-26)13-18-3-4-21(28)22(10-18)34-2/h3-4,10,17,19-20,33H,5-9,11-16H2,1-2H3,(H,29,31)(H,30,32)/t17-,19-,20+,25?,26-,27?/m0/s1.
What are the key properties of 3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide?
3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide has a molecular weight of 472.60 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 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-[(1S)-1-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide is sourced from PubChem (CID 25290720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).