2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C27H30F3NO — CID 59336949

IUPAC2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC1C2CC3CC1CC(C2)C3(CC(=O)NCc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C27H30F3NO/c1-17-19-11-23-13-20(17)14-24(12-19)26(23,21-5-3-2-4-6-21)15-25(32)31-16-18-7-9-22(10-8-18)27(28,29)30/h2-10,17,19-20,23-24H,11-16H2,1H3,(H,31,32)
InChIKeyQXXMEGVPBCLRJC-UHFFFAOYSA-N
MW441.54 g/mol
LogP6.35
Rot. Bonds5

About 2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 59336949) has the molecular formula C27H30F3NO and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID59336949
Molecular FormulaC27H30F3NO
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC1C2CC3CC1CC(C2)C3(CC(=O)NCc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C27H30F3NO/c1-17-19-11-23-13-20(17)14-24(12-19)26(23,21-5-3-2-4-6-21)15-25(32)31-16-18-7-9-22(10-8-18)27(28,29)30/h2-10,17,19-20,23-24H,11-16H2,1H3,(H,31,32)
InChIKeyQXXMEGVPBCLRJC-UHFFFAOYSA-N
XLogP6.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-4-phenylpiperidine-1-carboxylic acid
CID 22240549
2-acetamido-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 143901871
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
2-(2-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25402863
2-acetamido-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 60559844
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
2-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55447256
4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672387
6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 62880956
2-[4-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55772582
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 59336949) is 2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is CC1C2CC3CC1CC(C2)C3(CC(=O)NCc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is QXXMEGVPBCLRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO/c1-17-19-11-23-13-20(17)14-24(12-19)26(23,21-5-3-2-4-6-21)15-25(32)31-16-18-7-9-22(10-8-18)27(28,29)30/h2-10,17,19-20,23-24H,11-16H2,1H3,(H,31,32).
What are the key properties of 2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 441.54 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 59336949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).