1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone

C23H27F3O4S — CID 146951004

IUPAC1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1cc(C2CC2)c(OCC23CC4CC(C2)C(F)(F)C(C4)C3)cc1F
InChIInChI=1S/C23H27F3O4S/c1-31(28,29)11-20(27)18-6-17(14-2-3-14)21(7-19(18)24)30-12-22-8-13-4-15(9-22)23(25,26)16(5-13)10-22/h6-7,13-16H,2-5,8-12H2,1H3
InChIKeyAISOFISBGMKWHM-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.77
Rot. Bonds7

About 1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone

1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone (PubChem CID 146951004) has the molecular formula C23H27F3O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is 1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone
PubChem CID146951004
Molecular FormulaC23H27F3O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC Name1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1cc(C2CC2)c(OCC23CC4CC(C2)C(F)(F)C(C4)C3)cc1F
InChIInChI=1S/C23H27F3O4S/c1-31(28,29)11-20(27)18-6-17(14-2-3-14)21(7-19(18)24)30-12-22-8-13-4-15(9-22)23(25,26)16(5-13)10-22/h6-7,13-16H,2-5,8-12H2,1H3
InChIKeyAISOFISBGMKWHM-UHFFFAOYSA-N
XLogP4.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone with MolForge

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Related Compounds

4-(adamantan-1-ylmethoxy)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)-benzamide
CID 72193615
4-(1-adamantylmethoxy)-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 72546154
5-cyclopropyl-4-((4,4-difluoroadamantan-1-yl)methoxy)-2-fluoro-N-(methylsulfonyl)benzamide
CID 86702862
4-(1-adamantylmethoxy)-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide
CID 90016060
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide
CID 166629148
4-(adamantan-1-ylmethoxy)-5-cyclopropyl-2-fluoro-N-((2-methoxyethyl)sulfonyl)benzamide
CID 86702902
4-(adamantan-1-ylmethoxy)-5-cyclopropyl-2-fluoro-N-((tetrahydro-2H-pyran-4-yl)sulfonyl)benzamide
CID 86703480
5-Cyclopropyl-N-(cyclopropylsulfonyl)-2-fluoro-4-((3,5,7-trifluoroadamantan-1-yl)methoxy)benzamide
CID 86703575
4-(adamantan-1-ylmethoxy)-5-(2,2-difluorocyclopropyl)-2-fluoro-N-(methylsulfonyl)benzamide
CID 86703601
4-(adamantan-1-ylmethoxy)-N-(cyclopropylsulfonyl)-5-(2,2-difluoro-cyclopropyl)-2-fluorobenzamide
CID 86703602
5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
CID 90016133
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxypropylsulfonyl)benzamide
CID 90016186

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone?
The IUPAC name of 1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone (CID 146951004) is 1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)c1cc(C2CC2)c(OCC23CC4CC(C2)C(F)(F)C(C4)C3)cc1F.
What is the InChIKey of 1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone?
The InChIKey is AISOFISBGMKWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O4S/c1-31(28,29)11-20(27)18-6-17(14-2-3-14)21(7-19(18)24)30-12-22-8-13-4-15(9-22)23(25,26)16(5-13)10-22/h6-7,13-16H,2-5,8-12H2,1H3.
What are the key properties of 1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone?
1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone has a molecular weight of 456.53 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluorophenyl]-2-methylsulfonylethanone is sourced from PubChem (CID 146951004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).