1-[(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]-3-(2-hydroxyethyl)urea

C25H24F8N2O4S — CID 134491323

IUPAC1-[(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]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)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/C25H24F8N2O4S/c26-16-3-5-17(6-4-16)40(38,39)22-10-9-20(35-21(37)34-11-12-36)19(22)7-1-14-13-15(2-8-18(14)22)23(27,24(28,29)30)25(31,32)33/h2-6,8,13,19-20,36H,1,7,9-12H2,(H2,34,35,37)/t19-,20+,22+/m0/s1
InChIKeyXSLZOVDVKRRVRO-TUNNFDKTSA-N
MW600.53 g/mol
LogP4.80
Rot. Bonds6

About 1-[(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]-3-(2-hydroxyethyl)urea

1-[(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]-3-(2-hydroxyethyl)urea (PubChem CID 134491323) has the molecular formula C25H24F8N2O4S and a molecular weight of 600.53 g/mol. Its IUPAC name is 1-[(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]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[(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]-3-(2-hydroxyethyl)urea
PubChem CID134491323
Molecular FormulaC25H24F8N2O4S
Molecular Weight600.53 g/mol
Exact Mass600.13
IUPAC Name1-[(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]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)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/C25H24F8N2O4S/c26-16-3-5-17(6-4-16)40(38,39)22-10-9-20(35-21(37)34-11-12-36)19(22)7-1-14-13-15(2-8-18(14)22)23(27,24(28,29)30)25(31,32)33/h2-6,8,13,19-20,36H,1,7,9-12H2,(H2,34,35,37)/t19-,20+,22+/m0/s1
InChIKeyXSLZOVDVKRRVRO-TUNNFDKTSA-N
XLogP4.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.53
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(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]-3-(2-hydroxyethyl)urea 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 62
CID 134491236
US10435369, Example 164
CID 134491279
US10435369, Example 58
CID 134491370
US10435369, Example 125
CID 134491414
US10435369, Example 185
CID 134491442
US10435369, Example 202
CID 134491447
US10435369, Example 196
CID 134491448
US10435369, Example 57
CID 134491461

Frequently Asked Questions

What is the IUPAC name of 1-[(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]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[(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]-3-(2-hydroxyethyl)urea (CID 134491323) is 1-[(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]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[(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]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[(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]-3-(2-hydroxyethyl)urea is O=C(NCCO)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 1-[(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]-3-(2-hydroxyethyl)urea?
The InChIKey is XSLZOVDVKRRVRO-TUNNFDKTSA-N. The full InChI is InChI=1S/C25H24F8N2O4S/c26-16-3-5-17(6-4-16)40(38,39)22-10-9-20(35-21(37)34-11-12-36)19(22)7-1-14-13-15(2-8-18(14)22)23(27,24(28,29)30)25(31,32)33/h2-6,8,13,19-20,36H,1,7,9-12H2,(H2,34,35,37)/t19-,20+,22+/m0/s1.
What are the key properties of 1-[(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]-3-(2-hydroxyethyl)urea?
1-[(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]-3-(2-hydroxyethyl)urea has a molecular weight of 600.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 134491323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).