N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide

C20H24F3NO — CID 37354931

IUPACN-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24F3NO/c1-12(16-2-4-17(5-3-16)20(21,22)23)24-18(25)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15H,6-11H2,1H3,(H,24,25)/t12-,13?,14?,15?,19?/m0/s1
InChIKeyUDTHOBDBLQFGDB-UHSVVUDUSA-N
MW351.41 g/mol
LogP5.10
Rot. Bonds3

About N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide

N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide (PubChem CID 37354931) has the molecular formula C20H24F3NO and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide
PubChem CID37354931
Molecular FormulaC20H24F3NO
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC NameN-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24F3NO/c1-12(16-2-4-17(5-3-16)20(21,22)23)24-18(25)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15H,6-11H2,1H3,(H,24,25)/t12-,13?,14?,15?,19?/m0/s1
InChIKeyUDTHOBDBLQFGDB-UHSVVUDUSA-N
XLogP5.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide
CID 95368190
N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxamide
CID 154758708
1-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 119280379
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide
CID 7462613
N-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 18111449
N-[3-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethylamino]propyl]adamantane-1-carboxamide
CID 16557098
2,2,3,3-tetrafluoro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 103732673
2-amino-2-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 60866125
(5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide
CID 25361275
2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
4-(methoxymethyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 120620296
N'-[1-(1-adamantyl)ethyl]-4-(trifluoromethyl)benzohydrazide
CID 164626898

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide (CID 37354931) is N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide is C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide?
The InChIKey is UDTHOBDBLQFGDB-UHSVVUDUSA-N. The full InChI is InChI=1S/C20H24F3NO/c1-12(16-2-4-17(5-3-16)20(21,22)23)24-18(25)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15H,6-11H2,1H3,(H,24,25)/t12-,13?,14?,15?,19?/m0/s1.
What are the key properties of N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide?
N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 37354931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).