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

C25H23F8NO4S — CID 134491236

IUPAC(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NCCO)[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/C25H23F8NO4S/c26-16-3-5-17(6-4-16)39(37,38)22-10-9-18(21(36)34-11-12-35)20(22)7-1-14-13-15(2-8-19(14)22)23(27,24(28,29)30)25(31,32)33/h2-6,8,13,18,20,35H,1,7,9-12H2,(H,34,36)/t18-,20+,22-/m1/s1
InChIKeyYCVFUOQAALBUMC-KAGYGMCKSA-N
MW585.51 g/mol
LogP4.87
Rot. Bonds6

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

(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134491236) has the molecular formula C25H23F8NO4S and a molecular weight of 585.51 g/mol. Its IUPAC name is (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

Compound Name(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
PubChem CID134491236
Molecular FormulaC25H23F8NO4S
Molecular Weight585.51 g/mol
Exact Mass585.12
IUPAC Name(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NCCO)[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/C25H23F8NO4S/c26-16-3-5-17(6-4-16)39(37,38)22-10-9-18(21(36)34-11-12-35)20(22)7-1-14-13-15(2-8-19(14)22)23(27,24(28,29)30)25(31,32)33/h2-6,8,13,18,20,35H,1,7,9-12H2,(H,34,36)/t18-,20+,22-/m1/s1
InChIKeyYCVFUOQAALBUMC-KAGYGMCKSA-N
XLogP4.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.51
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide 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 155
CID 134491435
US10435369, Example 60
CID 134491189
US10435369, Example 119
CID 134491216
US10435369, Example 68
CID 134491262
US10435369, Example 35
CID 134491268
US10435369, Example 24
CID 134491273
US10435369, Example 164
CID 134491279
US10435369, Example 4
CID 134491312
US10435369, Example 26
CID 134491318
US10435369, Example 205
CID 134491323
US10435369, Example 67
CID 134491360

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The IUPAC name of (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (CID 134491236) is (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide.
What is the SMILES notation for (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The canonical SMILES for (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is O=C(NCCO)[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 (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is YCVFUOQAALBUMC-KAGYGMCKSA-N. The full InChI is InChI=1S/C25H23F8NO4S/c26-16-3-5-17(6-4-16)39(37,38)22-10-9-18(21(36)34-11-12-35)20(22)7-1-14-13-15(2-8-19(14)22)23(27,24(28,29)30)25(31,32)33/h2-6,8,13,18,20,35H,1,7,9-12H2,(H,34,36)/t18-,20+,22-/m1/s1.
What are the key properties of (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 585.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134491236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).