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-hydroxy-2-methylpropyl)urea

C27H28F8N2O4S — CID 134491529

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-hydroxy-2-methylpropyl)urea
SMILESCC(C)(O)CNC(=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/C27H28F8N2O4S/c1-23(2,39)14-36-22(38)37-21-11-12-24(42(40,41)18-7-5-17(28)6-8-18)19-10-4-16(13-15(19)3-9-20(21)24)25(29,26(30,31)32)27(33,34)35/h4-8,10,13,20-21,39H,3,9,11-12,14H2,1-2H3,(H2,36,37,38)/t20-,21+,24+/m0/s1
InChIKeyZOUXWWBOVSADDJ-YZUZCNPQSA-N
MW628.58 g/mol
LogP5.58
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-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)urea (PubChem CID 134491529) has the molecular formula C27H28F8N2O4S and a molecular weight of 628.58 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-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)urea
PubChem CID134491529
Molecular FormulaC27H28F8N2O4S
Molecular Weight628.58 g/mol
Exact Mass628.16
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-hydroxy-2-methylpropyl)urea
SMILESCC(C)(O)CNC(=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/C27H28F8N2O4S/c1-23(2,39)14-36-22(38)37-21-11-12-24(42(40,41)18-7-5-17(28)6-8-18)19-10-4-16(13-15(19)3-9-20(21)24)25(29,26(30,31)32)27(33,34)35/h4-8,10,13,20-21,39H,3,9,11-12,14H2,1-2H3,(H2,36,37,38)/t20-,21+,24+/m0/s1
InChIKeyZOUXWWBOVSADDJ-YZUZCNPQSA-N
XLogP5.58
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.58
LogP ≤ 55.58
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-hydroxy-2-methylpropyl)urea with MolForge

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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-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)urea (CID 134491529) 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-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)urea is CC(C)(O)CNC(=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 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-hydroxy-2-methylpropyl)urea?
The InChIKey is ZOUXWWBOVSADDJ-YZUZCNPQSA-N. The full InChI is InChI=1S/C27H28F8N2O4S/c1-23(2,39)14-36-22(38)37-21-11-12-24(42(40,41)18-7-5-17(28)6-8-18)19-10-4-16(13-15(19)3-9-20(21)24)25(29,26(30,31)32)27(33,34)35/h4-8,10,13,20-21,39H,3,9,11-12,14H2,1-2H3,(H2,36,37,38)/t20-,21+,24+/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-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)urea has a molecular weight of 628.58 g/mol, XLogP of 5.58, 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-hydroxy-2-methylpropyl)urea is sourced from PubChem (CID 134491529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).