[(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]-morpholin-4-ylmethanone

C27H25F8NO4S — CID 134491312

IUPAC[(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]-morpholin-4-ylmethanone
SMILESO=C([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)N1CCOCC1
InChIInChI=1S/C27H25F8NO4S/c28-18-3-5-19(6-4-18)41(38,39)24-10-9-20(23(37)36-11-13-40-14-12-36)22(24)7-1-16-15-17(2-8-21(16)24)25(29,26(30,31)32)27(33,34)35/h2-6,8,15,20,22H,1,7,9-14H2/t20-,22+,24-/m1/s1
InChIKeyZIPHIEGSKVZYLM-JCTONOIOSA-N
MW611.55 g/mol
LogP5.62
Rot. Bonds4

About [(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]-morpholin-4-ylmethanone

[(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]-morpholin-4-ylmethanone (PubChem CID 134491312) has the molecular formula C27H25F8NO4S and a molecular weight of 611.55 g/mol. Its IUPAC name is [(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]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(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]-morpholin-4-ylmethanone
PubChem CID134491312
Molecular FormulaC27H25F8NO4S
Molecular Weight611.55 g/mol
Exact Mass611.14
IUPAC Name[(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]-morpholin-4-ylmethanone
SMILESO=C([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)N1CCOCC1
InChIInChI=1S/C27H25F8NO4S/c28-18-3-5-19(6-4-18)41(38,39)24-10-9-20(23(37)36-11-13-40-14-12-36)22(24)7-1-16-15-17(2-8-21(16)24)25(29,26(30,31)32)27(33,34)35/h2-6,8,15,20,22H,1,7,9-14H2/t20-,22+,24-/m1/s1
InChIKeyZIPHIEGSKVZYLM-JCTONOIOSA-N
XLogP5.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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]-morpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10435369, Example 60
CID 134491189
US10435369, Example 62
CID 134491236
US10435369, Example 68
CID 134491262
US10435369, Example 35
CID 134491268
US10435369, Example 58
CID 134491370
US10435369, Example 49
CID 134491397
US10435369, Example 71
CID 134491408
US10435369, Example 57
CID 134491461
US10435369, Example 70
CID 134491619
US10435369, Example 72
CID 134491631
US10435369, Example 73
CID 134491641
US10435369, Example 30
CID 134510847

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)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(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]-morpholin-4-ylmethanone (CID 134491312) is [(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]-morpholin-4-ylmethanone.
What is the SMILES notation for [(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]-morpholin-4-ylmethanone?
The canonical SMILES for [(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]-morpholin-4-ylmethanone is O=C([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)N1CCOCC1.
What is the InChIKey of [(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]-morpholin-4-ylmethanone?
The InChIKey is ZIPHIEGSKVZYLM-JCTONOIOSA-N. The full InChI is InChI=1S/C27H25F8NO4S/c28-18-3-5-19(6-4-18)41(38,39)24-10-9-20(23(37)36-11-13-40-14-12-36)22(24)7-1-16-15-17(2-8-21(16)24)25(29,26(30,31)32)27(33,34)35/h2-6,8,15,20,22H,1,7,9-14H2/t20-,22+,24-/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)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-morpholin-4-ylmethanone?
[(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]-morpholin-4-ylmethanone has a molecular weight of 611.55 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 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)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 134491312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).