(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide

C17H18Cl2FNO — CID 8759479

IUPAC(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1F)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H18Cl2FNO/c18-12-1-2-13(20)14(4-12)21-15(22)16-5-10-3-11(6-16)8-17(19,7-10)9-16/h1-2,4,10-11H,3,5-9H2,(H,21,22)/t10-,11+,16?,17?
InChIKeyDNUBINSMFUUBTH-HLASGMPESA-N
MW342.24 g/mol
LogP5.00
Rot. Bonds2

About (5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide

(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide (PubChem CID 8759479) has the molecular formula C17H18Cl2FNO and a molecular weight of 342.24 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide
PubChem CID8759479
Molecular FormulaC17H18Cl2FNO
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1F)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H18Cl2FNO/c18-12-1-2-13(20)14(4-12)21-15(22)16-5-10-3-11(6-16)8-17(19,7-10)9-16/h1-2,4,10-11H,3,5-9H2,(H,21,22)/t10-,11+,16?,17?
InChIKeyDNUBINSMFUUBTH-HLASGMPESA-N
XLogP5.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 55.00
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-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide
CID 7775022
(5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 98277662
(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide
CID 7733056
(5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2379502
N-(2-bromo-5-chlorophenyl)adamantane-1-carboxamide
CID 81261991
3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 42906238
(5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide
CID 7742380
3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide
CID 55369511
(5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 2374890
(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
CID 98368951
(5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide
CID 98385692
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844136

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide (CID 8759479) is (5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide is O=C(Nc1cc(Cl)ccc1F)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide?
The InChIKey is DNUBINSMFUUBTH-HLASGMPESA-N. The full InChI is InChI=1S/C17H18Cl2FNO/c18-12-1-2-13(20)14(4-12)21-15(22)16-5-10-3-11(6-16)8-17(19,7-10)9-16/h1-2,4,10-11H,3,5-9H2,(H,21,22)/t10-,11+,16?,17?.
What are the key properties of (5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide has a molecular weight of 342.24 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 8759479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).