N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide

C26H24F8N2O4S — CID 134491442

IUPACN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide
SMILESCC(=O)NCC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C26H24F8N2O4S/c1-14(37)35-13-22(38)36-21-10-11-23(41(39,40)18-6-4-17(27)5-7-18)19-9-3-16(12-15(19)2-8-20(21)23)24(28,25(29,30)31)26(32,33)34/h3-7,9,12,20-21H,2,8,10-11,13H2,1H3,(H,35,37)(H,36,38)/t20-,21+,23+/m0/s1
InChIKeyMMHWOVRTJVIWTP-QZNHQXDQSA-N
MW612.54 g/mol
LogP4.76
Rot. Bonds6

About N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide

N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide (PubChem CID 134491442) has the molecular formula C26H24F8N2O4S and a molecular weight of 612.54 g/mol. Its IUPAC name is N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide.

Molecular Properties

Compound NameN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide
PubChem CID134491442
Molecular FormulaC26H24F8N2O4S
Molecular Weight612.54 g/mol
Exact Mass612.13
IUPAC NameN-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide
SMILESCC(=O)NCC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C26H24F8N2O4S/c1-14(37)35-13-22(38)36-21-10-11-23(41(39,40)18-6-4-17(27)5-7-18)19-9-3-16(12-15(19)2-8-20(21)23)24(28,25(29,30)31)26(32,33)34/h3-7,9,12,20-21H,2,8,10-11,13H2,1H3,(H,35,37)(H,36,38)/t20-,21+,23+/m0/s1
InChIKeyMMHWOVRTJVIWTP-QZNHQXDQSA-N
XLogP4.76
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.54
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide with MolForge

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Related Compounds

N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide
CID 134491220
US10435369, Example 60
CID 134491189
US10435369, Example 119
CID 134491216
US10435369, Example 195
CID 134491221
US10435369, Example 68
CID 134491262
US10435369, Example 35
CID 134491268
US10435369, Example 164
CID 134491279
US10435369, Example 205
CID 134491323
US10435369, Example 200
CID 134491327
US10435369, Example 49
CID 134491397
US10435369, Example 125
CID 134491414
US10435369, Example 201
CID 134491434

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide?
The IUPAC name of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide (CID 134491442) is N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide.
What is the SMILES notation for N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide?
The canonical SMILES for N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide is CC(=O)NCC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide?
The InChIKey is MMHWOVRTJVIWTP-QZNHQXDQSA-N. The full InChI is InChI=1S/C26H24F8N2O4S/c1-14(37)35-13-22(38)36-21-10-11-23(41(39,40)18-6-4-17(27)5-7-18)19-9-3-16(12-15(19)2-8-20(21)23)24(28,25(29,30)31)26(32,33)34/h3-7,9,12,20-21H,2,8,10-11,13H2,1H3,(H,35,37)(H,36,38)/t20-,21+,23+/m0/s1.
What are the key properties of N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide?
N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide has a molecular weight of 612.54 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-acetamidoacetamide is sourced from PubChem (CID 134491442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).