(5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide

C19H22BrF2NO — CID 8893926

IUPAC(5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccc(F)cc1F
InChIInChI=1S/C19H22BrF2NO/c1-11(15-3-2-14(21)5-16(15)22)23-17(24)18-6-12-4-13(7-18)9-19(20,8-12)10-18/h2-3,5,11-13H,4,6-10H2,1H3,(H,23,24)/t11-,12-,13+,18?,19?/m0/s1
InChIKeyDLLDGVJKTUQXEH-BGEGXTBBSA-N
MW398.29 g/mol
LogP4.88
Rot. Bonds3

About (5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide

(5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide (PubChem CID 8893926) has the molecular formula C19H22BrF2NO and a molecular weight of 398.29 g/mol. Its IUPAC name is (5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide
PubChem CID8893926
Molecular FormulaC19H22BrF2NO
Molecular Weight398.29 g/mol
Exact Mass397.09
IUPAC Name(5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccc(F)cc1F
InChIInChI=1S/C19H22BrF2NO/c1-11(15-3-2-14(21)5-16(15)22)23-17(24)18-6-12-4-13(7-18)9-19(20,8-12)10-18/h2-3,5,11-13H,4,6-10H2,1H3,(H,23,24)/t11-,12-,13+,18?,19?/m0/s1
InChIKeyDLLDGVJKTUQXEH-BGEGXTBBSA-N
XLogP4.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
2-(1-adamantyl)-N-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]acetamide
CID 9221124
1-(aminomethyl)-N-[1-(2,4-difluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 115452365
trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124834541
N-[1-(2,4-difluorophenyl)ethyl]-2-oxopropanamide
CID 70339940
5-bromo-N-[1-(2,4-difluorophenyl)ethyl]furan-2-carboxamide
CID 51150401
2-cyclopentyl-N-[1-(2,4-difluorophenyl)ethyl]acetamide
CID 78778579
N-[1-(2,4-difluorophenyl)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120617899
4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496981
N-[1-(2,4-difluorophenyl)ethyl]-2,4-difluorobenzamide
CID 51150419
N-[1-(2,4-difluorophenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103732061
methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate
CID 55454570

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide (CID 8893926) is (5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide is C[C@H](NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccc(F)cc1F.
What is the InChIKey of (5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide?
The InChIKey is DLLDGVJKTUQXEH-BGEGXTBBSA-N. The full InChI is InChI=1S/C19H22BrF2NO/c1-11(15-3-2-14(21)5-16(15)22)23-17(24)18-6-12-4-13(7-18)9-19(20,8-12)10-18/h2-3,5,11-13H,4,6-10H2,1H3,(H,23,24)/t11-,12-,13+,18?,19?/m0/s1.
What are the key properties of (5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide?
(5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide has a molecular weight of 398.29 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 8893926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).