(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide

C18H19BrF3NO2 — CID 7957207

IUPAC(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C18H19BrF3NO2/c19-17-8-11-5-12(9-17)7-16(6-11,10-17)15(24)23-13-1-3-14(4-2-13)25-18(20,21)22/h1-4,11-12H,5-10H2,(H,23,24)/t11-,12+,16?,17?
InChIKeyCNMHOWTXMQOMGH-GKUGFIGPSA-N
MW418.25 g/mol
LogP5.26
Rot. Bonds3

About (5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide

(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide (PubChem CID 7957207) has the molecular formula C18H19BrF3NO2 and a molecular weight of 418.25 g/mol. Its IUPAC name is (5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
PubChem CID7957207
Molecular FormulaC18H19BrF3NO2
Molecular Weight418.25 g/mol
Exact Mass417.06
IUPAC Name(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C18H19BrF3NO2/c19-17-8-11-5-12(9-17)7-16(6-11,10-17)15(24)23-13-1-3-14(4-2-13)25-18(20,21)22/h1-4,11-12H,5-10H2,(H,23,24)/t11-,12+,16?,17?
InChIKeyCNMHOWTXMQOMGH-GKUGFIGPSA-N
XLogP5.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.25
LogP ≤ 55.26
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

(5S,7R)-3-chloro-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957211
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 7330846
(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 7698259
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98289795
3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 5294904
(4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7956909
(5S,7R)-3-chloro-N-(4-phenoxyphenyl)adamantane-1-carboxamide
CID 7914982
(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 98116279
3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 16550312
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide (CID 7957207) is (5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of (5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide?
The InChIKey is CNMHOWTXMQOMGH-GKUGFIGPSA-N. The full InChI is InChI=1S/C18H19BrF3NO2/c19-17-8-11-5-12(9-17)7-16(6-11,10-17)15(24)23-13-1-3-14(4-2-13)25-18(20,21)22/h1-4,11-12H,5-10H2,(H,23,24)/t11-,12+,16?,17?.
What are the key properties of (5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide?
(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide has a molecular weight of 418.25 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 7957207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).