2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide

C21H26BrF2NO2 — CID 98685276

IUPAC2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1OC(F)F
InChIInChI=1S/C21H26BrF2NO2/c1-13(16-4-2-3-5-17(16)27-19(23)24)25-18(26)11-20-7-14-6-15(8-20)10-21(22,9-14)12-20/h2-5,13-15,19H,6-12H2,1H3,(H,25,26)/t13-,14-,15-,20?,21?/m1/s1
InChIKeyTVIJPVRUFJECCF-WSACYYNKSA-N
MW442.34 g/mol
LogP5.59
Rot. Bonds6

About 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide

2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide (PubChem CID 98685276) has the molecular formula C21H26BrF2NO2 and a molecular weight of 442.34 g/mol. Its IUPAC name is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide
PubChem CID98685276
Molecular FormulaC21H26BrF2NO2
Molecular Weight442.34 g/mol
Exact Mass441.11
IUPAC Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1OC(F)F
InChIInChI=1S/C21H26BrF2NO2/c1-13(16-4-2-3-5-17(16)27-19(23)24)25-18(26)11-20-7-14-6-15(8-20)10-21(22,9-14)12-20/h2-5,13-15,19H,6-12H2,1H3,(H,25,26)/t13-,14-,15-,20?,21?/m1/s1
InChIKeyTVIJPVRUFJECCF-WSACYYNKSA-N
XLogP5.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-1-adamantyl)-N-[2-(difluoromethoxy)phenyl]acetamide
CID 4005768
2-(3-hydroxy-1-adamantyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 24544705
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 99973609
[(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846864
2-[2-[1-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569362
2-(3-bromo-1-adamantyl)-N-(2-propoxyphenyl)acetamide
CID 42997776
2-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]propanamide
CID 43709973
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methoxypropanamide
CID 112685807
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119716606
3-amino-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-phenylpropanamide;hydrochloride
CID 119949678
4-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674056
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119716596

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide?
The IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide (CID 98685276) is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide is C[C@@H](NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1OC(F)F.
What is the InChIKey of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide?
The InChIKey is TVIJPVRUFJECCF-WSACYYNKSA-N. The full InChI is InChI=1S/C21H26BrF2NO2/c1-13(16-4-2-3-5-17(16)27-19(23)24)25-18(26)11-20-7-14-6-15(8-20)10-21(22,9-14)12-20/h2-5,13-15,19H,6-12H2,1H3,(H,25,26)/t13-,14-,15-,20?,21?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide?
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide has a molecular weight of 442.34 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 98685276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).