(5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide

C20H23ClF2N2O3 — CID 9404995

IUPAC(5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H23ClF2N2O3/c21-20-8-12-5-13(9-20)7-19(6-12,11-20)17(27)24-10-16(26)25-14-1-3-15(4-2-14)28-18(22)23/h1-4,12-13,18H,5-11H2,(H,24,27)(H,25,26)/t12-,13+,19?,20?
InChIKeyJZUKOSAIHLTPAQ-BRRVFRNMSA-N
MW412.86 g/mol
LogP3.92
Rot. Bonds6

About (5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide

(5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 9404995) has the molecular formula C20H23ClF2N2O3 and a molecular weight of 412.86 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID9404995
Molecular FormulaC20H23ClF2N2O3
Molecular Weight412.86 g/mol
Exact Mass412.14
IUPAC Name(5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H23ClF2N2O3/c21-20-8-12-5-13(9-20)7-19(6-12,11-20)17(27)24-10-16(26)25-14-1-3-15(4-2-14)28-18(22)23/h1-4,12-13,18H,5-11H2,(H,24,27)(H,25,26)/t12-,13+,19?,20?
InChIKeyJZUKOSAIHLTPAQ-BRRVFRNMSA-N
XLogP3.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide
CID 9412401
(5S,7R)-3-chloro-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957211
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98289795
(5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 9393302
(5S,7R)-3-chloro-N-(4-phenoxyphenyl)adamantane-1-carboxamide
CID 7914982
(5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide
CID 7535378
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 2432351
(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
CID 7916897
(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
CID 98368951
(5S,7R)-3-chloro-N-[2-(cyclopentylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 9214078
(5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide
CID 98651356
[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98288431

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide (CID 9404995) is (5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide is O=C(CNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of (5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is JZUKOSAIHLTPAQ-BRRVFRNMSA-N. The full InChI is InChI=1S/C20H23ClF2N2O3/c21-20-8-12-5-13(9-20)7-19(6-12,11-20)17(27)24-10-16(26)25-14-1-3-15(4-2-14)28-18(22)23/h1-4,12-13,18H,5-11H2,(H,24,27)(H,25,26)/t12-,13+,19?,20?.
What are the key properties of (5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 412.86 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 9404995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).