(5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide

C22H26F3N3O3 — CID 98214979

IUPAC(5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F)(C3)C2
InChIInChI=1S/C22H26F3N3O3/c1-12(29)27-22-8-13-5-14(9-22)7-21(6-13,11-22)20(31)28(2)10-17(30)26-16-4-3-15(23)18(24)19(16)25/h3-4,13-14H,5-11H2,1-2H3,(H,26,30)(H,27,29)/t13-,14-,21?,22?/m1/s1
InChIKeyRDHYOQXDTGYMEA-CFYSCFQDSA-N
MW437.46 g/mol
LogP2.98
Rot. Bonds5

About (5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide

(5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide (PubChem CID 98214979) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is (5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide
PubChem CID98214979
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name(5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F)(C3)C2
InChIInChI=1S/C22H26F3N3O3/c1-12(29)27-22-8-13-5-14(9-22)7-21(6-13,11-22)20(31)28(2)10-17(30)26-16-4-3-15(23)18(24)19(16)25/h3-4,13-14H,5-11H2,1-2H3,(H,26,30)(H,27,29)/t13-,14-,21?,22?/m1/s1
InChIKeyRDHYOQXDTGYMEA-CFYSCFQDSA-N
XLogP2.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]cyclopentanecarboxamide
CID 2534365
(5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide
CID 98301308
methyl N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamate
CID 47129086
(5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide
CID 31147623
(5S,7S)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide
CID 98368644
N-[3-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-adamantyl]acetamide
CID 42944646
N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide
CID 51114247
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 55328166
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98215186
N-(3-acetamido-1-adamantyl)acetamide
CID 2817797
N,2,5-trimethyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 2450403
2-[2-aminoethyl(methyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 62686094

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide (CID 98214979) is (5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide is CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F)(C3)C2.
What is the InChIKey of (5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide?
The InChIKey is RDHYOQXDTGYMEA-CFYSCFQDSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-12(29)27-22-8-13-5-14(9-22)7-21(6-13,11-22)20(31)28(2)10-17(30)26-16-4-3-15(23)18(24)19(16)25/h3-4,13-14H,5-11H2,1-2H3,(H,26,30)(H,27,29)/t13-,14-,21?,22?/m1/s1.
What are the key properties of (5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide?
(5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide has a molecular weight of 437.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-acetamido-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 98214979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).