N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide

C24H25Cl2NO — CID 4020937

IUPACN-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)Nc5cc(Cl)cc(Cl)c5)(C4)C2)C3)cc1
InChIInChI=1S/C24H25Cl2NO/c1-15-2-4-18(5-3-15)23-10-16-6-17(11-23)13-24(12-16,14-23)22(28)27-21-8-19(25)7-20(26)9-21/h2-5,7-9,16-17H,6,10-14H2,1H3,(H,27,28)
InChIKeySHNWDDWANUDFGT-UHFFFAOYSA-N
MW414.38 g/mol
LogP6.78
Rot. Bonds3

About N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide

N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide (PubChem CID 4020937) has the molecular formula C24H25Cl2NO and a molecular weight of 414.38 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
PubChem CID4020937
Molecular FormulaC24H25Cl2NO
Molecular Weight414.38 g/mol
Exact Mass413.13
IUPAC NameN-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)Nc5cc(Cl)cc(Cl)c5)(C4)C2)C3)cc1
InChIInChI=1S/C24H25Cl2NO/c1-15-2-4-18(5-3-15)23-10-16-6-17(11-23)13-24(12-16,14-23)22(28)27-21-8-19(25)7-20(26)9-21/h2-5,7-9,16-17H,6,10-14H2,1H3,(H,27,28)
InChIKeySHNWDDWANUDFGT-UHFFFAOYSA-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

(5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2379502
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
(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
3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide
CID 55416136
3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 5022595
(5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide
CID 27787859
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
(5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 26857417
methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781665
(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98144224

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The IUPAC name of N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide (CID 4020937) is N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide is Cc1ccc(C23CC4CC(CC(C(=O)Nc5cc(Cl)cc(Cl)c5)(C4)C2)C3)cc1.
What is the InChIKey of N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
The InChIKey is SHNWDDWANUDFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO/c1-15-2-4-18(5-3-15)23-10-16-6-17(11-23)13-24(12-16,14-23)22(28)27-21-8-19(25)7-20(26)9-21/h2-5,7-9,16-17H,6,10-14H2,1H3,(H,27,28).
What are the key properties of N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide?
N-(3,5-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 N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 4020937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).