(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide

C27H27F8NO4S — CID 134510847

IUPAC(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESCC(C)(O)CNC(=O)[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/C27H27F8NO4S/c1-23(2,38)14-36-22(37)19-11-12-24(41(39,40)18-7-5-17(28)6-8-18)20-10-4-16(13-15(20)3-9-21(19)24)25(29,26(30,31)32)27(33,34)35/h4-8,10,13,19,21,38H,3,9,11-12,14H2,1-2H3,(H,36,37)/t19-,21+,24-/m1/s1
InChIKeyQYNFVEHOGUQHMA-NHCICSSKSA-N
MW613.57 g/mol
LogP5.64
Rot. Bonds6

About (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide

(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134510847) has the molecular formula C27H27F8NO4S and a molecular weight of 613.57 g/mol. Its IUPAC name is (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

Compound Name(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
PubChem CID134510847
Molecular FormulaC27H27F8NO4S
Molecular Weight613.57 g/mol
Exact Mass613.15
IUPAC Name(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESCC(C)(O)CNC(=O)[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/C27H27F8NO4S/c1-23(2,38)14-36-22(37)19-11-12-24(41(39,40)18-7-5-17(28)6-8-18)20-10-4-16(13-15(20)3-9-21(19)24)25(29,26(30,31)32)27(33,34)35/h4-8,10,13,19,21,38H,3,9,11-12,14H2,1-2H3,(H,36,37)/t19-,21+,24-/m1/s1
InChIKeyQYNFVEHOGUQHMA-NHCICSSKSA-N
XLogP5.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.57
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide with MolForge

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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)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The IUPAC name of (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (CID 134510847) is (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide.
What is the SMILES notation for (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The canonical SMILES for (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is CC(C)(O)CNC(=O)[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 (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is QYNFVEHOGUQHMA-NHCICSSKSA-N. The full InChI is InChI=1S/C27H27F8NO4S/c1-23(2,38)14-36-22(37)19-11-12-24(41(39,40)18-7-5-17(28)6-8-18)20-10-4-16(13-15(20)3-9-21(19)24)25(29,26(30,31)32)27(33,34)35/h4-8,10,13,19,21,38H,3,9,11-12,14H2,1-2H3,(H,36,37)/t19-,21+,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)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 613.57 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 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)-N-(2-hydroxy-2-methylpropyl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134510847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).