3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide

C25H33FN2O4 — CID 45169517

IUPAC3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide
SMILESCOc1cc(CC2(CCC(=O)NC3C4CC5CC3CC(O)(C5)C4)CCC(=O)N2)ccc1F
InChIInChI=1S/C25H33FN2O4/c1-32-20-10-15(2-3-19(20)26)11-24(7-5-22(30)28-24)6-4-21(29)27-23-17-8-16-9-18(23)14-25(31,12-16)13-17/h2-3,10,16-18,23,31H,4-9,11-14H2,1H3,(H,27,29)(H,28,30)
InChIKeyVDALONAHNOXBOR-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.86
Rot. Bonds7

About 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide

3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide (PubChem CID 45169517) has the molecular formula C25H33FN2O4 and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide.

Molecular Properties

Compound Name3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide
PubChem CID45169517
Molecular FormulaC25H33FN2O4
Molecular Weight444.55 g/mol
Exact Mass444.24
IUPAC Name3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide
SMILESCOc1cc(CC2(CCC(=O)NC3C4CC5CC3CC(O)(C5)C4)CCC(=O)N2)ccc1F
InChIInChI=1S/C25H33FN2O4/c1-32-20-10-15(2-3-19(20)26)11-24(7-5-22(30)28-24)6-4-21(29)27-23-17-8-16-9-18(23)14-25(31,12-16)13-17/h2-3,10,16-18,23,31H,4-9,11-14H2,1H3,(H,27,29)(H,28,30)
InChIKeyVDALONAHNOXBOR-UHFFFAOYSA-N
XLogP2.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.86
H-Bond Donors ≤ 53
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-[(5S,7R)-3-hydroxy-1-adamantyl]ethyl]propanamide
CID 25290720
N-[(2,6-difluoro-3-methylphenyl)methyl]-3-[(2S)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42449551
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-[(1S)-1-thiophen-2-ylethyl]propanamide
CID 26280798
N-[(3-chlorophenyl)methyl]-3-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 26335072
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
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
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
(5R)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42434770
(5R)-5-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42168825

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide?
The IUPAC name of 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide (CID 45169517) is 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide.
What is the SMILES notation for 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide?
The canonical SMILES for 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide is COc1cc(CC2(CCC(=O)NC3C4CC5CC3CC(O)(C5)C4)CCC(=O)N2)ccc1F.
What is the InChIKey of 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide?
The InChIKey is VDALONAHNOXBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O4/c1-32-20-10-15(2-3-19(20)26)11-24(7-5-22(30)28-24)6-4-21(29)27-23-17-8-16-9-18(23)14-25(31,12-16)13-17/h2-3,10,16-18,23,31H,4-9,11-14H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide?
3-[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(5-hydroxy-2-adamantyl)propanamide has a molecular weight of 444.55 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 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-(5-hydroxy-2-adamantyl)propanamide is sourced from PubChem (CID 45169517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).