2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide

C22H28F2N2O2 — CID 9221124

IUPAC2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide
SMILESC[C@@H](NC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1F
InChIInChI=1S/C22H28F2N2O2/c1-13(18-3-2-17(23)7-19(18)24)26-21(28)12-25-20(27)11-22-8-14-4-15(9-22)6-16(5-14)10-22/h2-3,7,13-16H,4-6,8-12H2,1H3,(H,25,27)(H,26,28)/t13-,14?,15?,16?,22?/m1/s1
InChIKeyZGHCGUMCIXXBKP-ZHHULCEESA-N
MW390.47 g/mol
LogP3.86
Rot. Bonds6

About 2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide

2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide (PubChem CID 9221124) has the molecular formula C22H28F2N2O2 and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide
PubChem CID9221124
Molecular FormulaC22H28F2N2O2
Molecular Weight390.47 g/mol
Exact Mass390.21
IUPAC Name2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide
SMILESC[C@@H](NC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1F
InChIInChI=1S/C22H28F2N2O2/c1-13(18-3-2-17(23)7-19(18)24)26-21(28)12-25-20(27)11-22-8-14-4-15(9-22)6-16(5-14)10-22/h2-3,7,13-16H,4-6,8-12H2,1H3,(H,25,27)(H,26,28)/t13-,14?,15?,16?,22?/m1/s1
InChIKeyZGHCGUMCIXXBKP-ZHHULCEESA-N
XLogP3.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide
CID 177351833
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-1-yl)acetamide
CID 177351972
2-(tert-butylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 31311994
2-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55501590
2-(1-adamantyl)-N-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]acetamide
CID 55705796
2-cyclopentyl-N-[1-(2,4-difluorophenyl)ethyl]acetamide
CID 78778579
2-(1-adamantyl)-N-[2-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2-oxoethyl]acetamide
CID 55948108
N-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-2-methylpropanamide
CID 42123413
(5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide
CID 8893926
N-[2-[[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9225176
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7360297
N-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 18111449

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide (CID 9221124) is 2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide is C[C@@H](NC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1F.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide?
The InChIKey is ZGHCGUMCIXXBKP-ZHHULCEESA-N. The full InChI is InChI=1S/C22H28F2N2O2/c1-13(18-3-2-17(23)7-19(18)24)26-21(28)12-25-20(27)11-22-8-14-4-15(9-22)6-16(5-14)10-22/h2-3,7,13-16H,4-6,8-12H2,1H3,(H,25,27)(H,26,28)/t13-,14?,15?,16?,22?/m1/s1.
What are the key properties of 2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide?
2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide has a molecular weight of 390.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide is sourced from PubChem (CID 9221124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).