N-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

C20H30F3NO — CID 51117791

IUPACN-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1CCCCC1C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30F3NO/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)24-18(25)16-4-2-3-5-17(16)20(21,22)23/h12-17H,2-11H2,1H3,(H,24,25)
InChIKeyUVDKLLVBUOHGPL-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.08
Rot. Bonds3

About N-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 51117791) has the molecular formula C20H30F3NO and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID51117791
Molecular FormulaC20H30F3NO
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1CCCCC1C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30F3NO/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)24-18(25)16-4-2-3-5-17(16)20(21,22)23/h12-17H,2-11H2,1H3,(H,24,25)
InChIKeyUVDKLLVBUOHGPL-UHFFFAOYSA-N
XLogP5.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(1-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622437
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103891082
methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate
CID 104622523
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113434021
3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621955
(2R)-N-[(1S)-1-(1-adamantyl)ethyl]oxolane-2-carboxamide
CID 7922706
N-[1-(1-adamantyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 63721859
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 112700765
(1R)-N-[(1S)-1-(1-adamantyl)ethyl]-2,2-dichlorocyclopropane-1-carboxamide
CID 7929494
N-[(1S)-1-(1-adamantyl)ethyl]-2,2-dichloropropanamide
CID 7741613
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103799084
N-[1-(1-adamantyl)ethyl]-3-bromopropanamide
CID 113385110

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 51117791) is N-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is CC(NC(=O)C1CCCCC1C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is UVDKLLVBUOHGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3NO/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)24-18(25)16-4-2-3-5-17(16)20(21,22)23/h12-17H,2-11H2,1H3,(H,24,25).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 357.46 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 51117791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).