N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide

C21H26F3NOS — CID 7484677

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESC[C@H](NC(=O)CSc1cccc(C(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26F3NOS/c1-13(20-9-14-5-15(10-20)7-16(6-14)11-20)25-19(26)12-27-18-4-2-3-17(8-18)21(22,23)24/h2-4,8,13-16H,5-7,9-12H2,1H3,(H,25,26)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyAEZXKLWOXLDESB-IVKJLDKCSA-N
MW397.51 g/mol
LogP5.52
Rot. Bonds5

About N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide

N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 7484677) has the molecular formula C21H26F3NOS and a molecular weight of 397.51 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID7484677
Molecular FormulaC21H26F3NOS
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESC[C@H](NC(=O)CSc1cccc(C(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26F3NOS/c1-13(20-9-14-5-15(10-20)7-16(6-14)11-20)25-19(26)12-27-18-4-2-3-17(8-18)21(22,23)24/h2-4,8,13-16H,5-7,9-12H2,1H3,(H,25,26)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyAEZXKLWOXLDESB-IVKJLDKCSA-N
XLogP5.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737036
N-[(1R)-1-(1-adamantyl)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
CID 98598860
N-[(1R)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2575823
(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid
CID 119368167
N-(propan-2-ylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591950
N-[1-(4-fluorophenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 17444667
N-[1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158505
N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976587
2-[3-(trifluoromethyl)phenyl]sulfanylacetohydrazide
CID 60651104
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 26918170
N-[1-(1-adamantyl)ethyl]-2-hydroxy-2,2-diphenylacetamide
CID 3762847
N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 7309342

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide (CID 7484677) is N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide is C[C@H](NC(=O)CSc1cccc(C(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is AEZXKLWOXLDESB-IVKJLDKCSA-N. The full InChI is InChI=1S/C21H26F3NOS/c1-13(20-9-14-5-15(10-20)7-16(6-14)11-20)25-19(26)12-27-18-4-2-3-17(8-18)21(22,23)24/h2-4,8,13-16H,5-7,9-12H2,1H3,(H,25,26)/t13-,14?,15?,16?,20?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 397.51 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 7484677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).