(5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide

C24H25Cl2NO — CID 2379502

IUPAC(5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)Nc5cc(Cl)ccc5Cl)(C4)C2)C3)cc1
InChIInChI=1S/C24H25Cl2NO/c1-15-2-4-18(5-3-15)23-10-16-8-17(11-23)13-24(12-16,14-23)22(28)27-21-9-19(25)6-7-20(21)26/h2-7,9,16-17H,8,10-14H2,1H3,(H,27,28)/t16-,17+,23?,24?
InChIKeyRKHGNDOZLYTNCV-UPFYTXMWSA-N
MW414.38 g/mol
LogP6.78
Rot. Bonds3

About (5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide

(5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 2379502) has the molecular formula C24H25Cl2NO and a molecular weight of 414.38 g/mol. Its IUPAC name is (5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
PubChem CID2379502
Molecular FormulaC24H25Cl2NO
Molecular Weight414.38 g/mol
Exact Mass413.13
IUPAC Name(5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)Nc5cc(Cl)ccc5Cl)(C4)C2)C3)cc1
InChIInChI=1S/C24H25Cl2NO/c1-15-2-4-18(5-3-15)23-10-16-8-17(11-23)13-24(12-16,14-23)22(28)27-21-9-19(25)6-7-20(21)26/h2-7,9,16-17H,8,10-14H2,1H3,(H,27,28)/t16-,17+,23?,24?
InChIKeyRKHGNDOZLYTNCV-UPFYTXMWSA-N
XLogP6.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 4020937
(5R,7R)-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98234045
N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 3875326
(3R,5S)-N-(2,5-dichlorophenyl)-3,5-dimethyladamantane-1-carboxamide
CID 2130210
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide
CID 8759479
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 119408280
3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide
CID 55416136
(2S)-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 2133286
(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide (CID 2379502) is (5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide is Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)Nc5cc(Cl)ccc5Cl)(C4)C2)C3)cc1.
What is the InChIKey of (5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is RKHGNDOZLYTNCV-UPFYTXMWSA-N. The full InChI is InChI=1S/C24H25Cl2NO/c1-15-2-4-18(5-3-15)23-10-16-8-17(11-23)13-24(12-16,14-23)22(28)27-21-9-19(25)6-7-20(21)26/h2-7,9,16-17H,8,10-14H2,1H3,(H,27,28)/t16-,17+,23?,24?.
What are the key properties of (5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
(5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide has a molecular weight of 414.38 g/mol, XLogP of 6.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 2379502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).