2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide

C26H27F3N2O2S — CID 16552997

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CSc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H27F3N2O2S/c27-26(28,29)19-5-7-20(8-6-19)30-24(33)21-3-1-2-4-22(21)34-15-23(32)31-25-12-16-9-17(13-25)11-18(10-16)14-25/h1-8,16-18H,9-15H2,(H,30,33)(H,31,32)
InChIKeyOJRCWVJLXFPJKP-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.13
Rot. Bonds6

About 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 16552997) has the molecular formula C26H27F3N2O2S and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID16552997
Molecular FormulaC26H27F3N2O2S
Molecular Weight488.58 g/mol
Exact Mass488.17
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CSc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H27F3N2O2S/c27-26(28,29)19-5-7-20(8-6-19)30-24(33)21-3-1-2-4-22(21)34-15-23(32)31-25-12-16-9-17(13-25)11-18(10-16)14-25/h1-8,16-18H,9-15H2,(H,30,33)(H,31,32)
InChIKeyOJRCWVJLXFPJKP-UHFFFAOYSA-N
XLogP6.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide
CID 26409410
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 26198862
N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334827
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide
CID 112828637
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethylphenyl)benzamide
CID 26909435
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide
CID 41113839
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 40834655
2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylbenzoate
CID 4575825
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 112762446
N-(4-tert-butylphenyl)-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzamide
CID 25469168
methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55383362
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365297

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide (CID 16552997) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide is O=C(CSc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OJRCWVJLXFPJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O2S/c27-26(28,29)19-5-7-20(8-6-19)30-24(33)21-3-1-2-4-22(21)34-15-23(32)31-25-12-16-9-17(13-25)11-18(10-16)14-25/h1-8,16-18H,9-15H2,(H,30,33)(H,31,32).
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 488.58 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 16552997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).