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]-4-hydroxyoxane-4-carboxamide

C28H27F8NO5S — CID 134491317

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]-4-hydroxyoxane-4-carboxamide
SMILESO=C(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)C1(O)CCOCC1
InChIInChI=1S/C28H27F8NO5S/c29-18-3-5-19(6-4-18)43(40,41)25-10-9-22(37-23(38)24(39)11-13-42-14-12-24)21(25)7-1-16-15-17(2-8-20(16)25)26(30,27(31,32)33)28(34,35)36/h2-6,8,15,21-22,39H,1,7,9-14H2,(H,37,38)/t21-,22+,25+/m0/s1
InChIKeyLFAYVOLNYZLVHP-SGIRGMQISA-N
MW641.58 g/mol
LogP5.17
Rot. Bonds5

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]-4-hydroxyoxane-4-carboxamide

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]-4-hydroxyoxane-4-carboxamide (PubChem CID 134491317) has the molecular formula C28H27F8NO5S and a molecular weight of 641.58 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]-4-hydroxyoxane-4-carboxamide.

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]-4-hydroxyoxane-4-carboxamide
PubChem CID134491317
Molecular FormulaC28H27F8NO5S
Molecular Weight641.58 g/mol
Exact Mass641.15
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]-4-hydroxyoxane-4-carboxamide
SMILESO=C(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)C1(O)CCOCC1
InChIInChI=1S/C28H27F8NO5S/c29-18-3-5-19(6-4-18)43(40,41)25-10-9-22(37-23(38)24(39)11-13-42-14-12-24)21(25)7-1-16-15-17(2-8-20(16)25)26(30,27(31,32)33)28(34,35)36/h2-6,8,15,21-22,39H,1,7,9-14H2,(H,37,38)/t21-,22+,25+/m0/s1
InChIKeyLFAYVOLNYZLVHP-SGIRGMQISA-N
XLogP5.17
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-4-hydroxyoxane-4-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 195
CID 134491221
US10435369, Example 164
CID 134491279
US10435369, Example 71
CID 134491408
US10435369, Example 125
CID 134491414
US10435369, Example 149
CID 134491501
US10435369, Example 70
CID 134491619
US10435369, Example 138
CID 134491628
US10435369, Example 72
CID 134491631
US10435369, Example 133
CID 134491671

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]-4-hydroxyoxane-4-carboxamide?
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]-4-hydroxyoxane-4-carboxamide (CID 134491317) 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]-4-hydroxyoxane-4-carboxamide.
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]-4-hydroxyoxane-4-carboxamide?
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]-4-hydroxyoxane-4-carboxamide is O=C(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)C1(O)CCOCC1.
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]-4-hydroxyoxane-4-carboxamide?
The InChIKey is LFAYVOLNYZLVHP-SGIRGMQISA-N. The full InChI is InChI=1S/C28H27F8NO5S/c29-18-3-5-19(6-4-18)43(40,41)25-10-9-22(37-23(38)24(39)11-13-42-14-12-24)21(25)7-1-16-15-17(2-8-20(16)25)26(30,27(31,32)33)28(34,35)36/h2-6,8,15,21-22,39H,1,7,9-14H2,(H,37,38)/t21-,22+,25+/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]-4-hydroxyoxane-4-carboxamide?
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]-4-hydroxyoxane-4-carboxamide has a molecular weight of 641.58 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]-4-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 134491317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).