(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide

C18H21BrFNO — CID 7778661

IUPAC(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1F
InChIInChI=1S/C18H21BrFNO/c1-11-2-3-14(5-15(11)20)21-16(22)17-6-12-4-13(7-17)9-18(19,8-12)10-17/h2-3,5,12-13H,4,6-10H2,1H3,(H,21,22)/t12-,13+,17?,18?
InChIKeyCIQKUVUEMFQAMO-NLKGSNSHSA-N
MW366.27 g/mol
LogP4.81
Rot. Bonds2

About (5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide

(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide (PubChem CID 7778661) has the molecular formula C18H21BrFNO and a molecular weight of 366.27 g/mol. Its IUPAC name is (5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
PubChem CID7778661
Molecular FormulaC18H21BrFNO
Molecular Weight366.27 g/mol
Exact Mass365.08
IUPAC Name(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1F
InChIInChI=1S/C18H21BrFNO/c1-11-2-3-14(5-15(11)20)21-16(22)17-6-12-4-13(7-17)9-18(19,8-12)10-17/h2-3,5,12-13H,4,6-10H2,1H3,(H,21,22)/t12-,13+,17?,18?
InChIKeyCIQKUVUEMFQAMO-NLKGSNSHSA-N
XLogP4.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 54.81
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-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
(5S,7S)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 98070297
(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 7330846
3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 16550312
3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 42906238
(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957207
3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide
CID 55369511
(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 98116279
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843912
1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62096062
3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide
CID 55342373

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide (CID 7778661) is (5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide is Cc1ccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1F.
What is the InChIKey of (5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is CIQKUVUEMFQAMO-NLKGSNSHSA-N. The full InChI is InChI=1S/C18H21BrFNO/c1-11-2-3-14(5-15(11)20)21-16(22)17-6-12-4-13(7-17)9-18(19,8-12)10-17/h2-3,5,12-13H,4,6-10H2,1H3,(H,21,22)/t12-,13+,17?,18?.
What are the key properties of (5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide?
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 366.27 g/mol, XLogP of 4.81, 2 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-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 7778661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).