(2R)-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-hydroxypropanamide

C25H23F8NO4S — CID 134491628

IUPAC(2R)-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-hydroxypropanamide
SMILESC[C@@H](O)C(=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/C25H23F8NO4S/c1-13(35)21(36)34-20-10-11-22(39(37,38)17-6-4-16(26)5-7-17)18-9-3-15(12-14(18)2-8-19(20)22)23(27,24(28,29)30)25(31,32)33/h3-7,9,12-13,19-20,35H,2,8,10-11H2,1H3,(H,34,36)/t13-,19+,20-,22-/m1/s1
InChIKeyXTDAYXIUIHCDSJ-MGCNMGEWSA-N
MW585.51 g/mol
LogP5.01
Rot. Bonds5

About (2R)-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-hydroxypropanamide

(2R)-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-hydroxypropanamide (PubChem CID 134491628) has the molecular formula C25H23F8NO4S and a molecular weight of 585.51 g/mol. Its IUPAC name is (2R)-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-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-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-hydroxypropanamide
PubChem CID134491628
Molecular FormulaC25H23F8NO4S
Molecular Weight585.51 g/mol
Exact Mass585.12
IUPAC Name(2R)-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-hydroxypropanamide
SMILESC[C@@H](O)C(=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/C25H23F8NO4S/c1-13(35)21(36)34-20-10-11-22(39(37,38)17-6-4-16(26)5-7-17)18-9-3-15(12-14(18)2-8-19(20)22)23(27,24(28,29)30)25(31,32)33/h3-7,9,12-13,19-20,35H,2,8,10-11H2,1H3,(H,34,36)/t13-,19+,20-,22-/m1/s1
InChIKeyXTDAYXIUIHCDSJ-MGCNMGEWSA-N
XLogP5.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-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-hydroxypropanamide 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 195
CID 134491221
US10435369, Example 62
CID 134491236
US10435369, Example 24
CID 134491273
US10435369, Example 164
CID 134491279
US10435369, Example 131
CID 134491317
US10435369, Example 205
CID 134491323
US10435369, Example 200
CID 134491327
US10435369, Example 58
CID 134491370

Frequently Asked Questions

What is the IUPAC name of (2R)-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-hydroxypropanamide?
The IUPAC name of (2R)-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-hydroxypropanamide (CID 134491628) is (2R)-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-hydroxypropanamide.
What is the SMILES notation for (2R)-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-hydroxypropanamide?
The canonical SMILES for (2R)-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-hydroxypropanamide is C[C@@H](O)C(=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 (2R)-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-hydroxypropanamide?
The InChIKey is XTDAYXIUIHCDSJ-MGCNMGEWSA-N. The full InChI is InChI=1S/C25H23F8NO4S/c1-13(35)21(36)34-20-10-11-22(39(37,38)17-6-4-16(26)5-7-17)18-9-3-15(12-14(18)2-8-19(20)22)23(27,24(28,29)30)25(31,32)33/h3-7,9,12-13,19-20,35H,2,8,10-11H2,1H3,(H,34,36)/t13-,19+,20-,22-/m1/s1.
What are the key properties of (2R)-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-hydroxypropanamide?
(2R)-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-hydroxypropanamide has a molecular weight of 585.51 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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-hydroxypropanamide is sourced from PubChem (CID 134491628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).