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

C26H25F8NO4S — CID 134491189

IUPAC(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2S)-1-hydroxypropan-2-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESC[C@@H](CO)NC(=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/C26H25F8NO4S/c1-14(13-36)35-22(37)19-10-11-23(40(38,39)18-6-4-17(27)5-7-18)20-9-3-16(12-15(20)2-8-21(19)23)24(28,25(29,30)31)26(32,33)34/h3-7,9,12,14,19,21,36H,2,8,10-11,13H2,1H3,(H,35,37)/t14-,19+,21-,23+/m0/s1
InChIKeyZBPCUXSYTLLYOZ-WWFMAZNKSA-N
MW599.54 g/mol
LogP5.25
Rot. Bonds6

About (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134491189) has the molecular formula C26H25F8NO4S and a molecular weight of 599.54 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-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
PubChem CID134491189
Molecular FormulaC26H25F8NO4S
Molecular Weight599.54 g/mol
Exact Mass599.14
IUPAC Name(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2S)-1-hydroxypropan-2-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESC[C@@H](CO)NC(=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/C26H25F8NO4S/c1-14(13-36)35-22(37)19-10-11-23(40(38,39)18-6-4-17(27)5-7-18)20-9-3-16(12-15(20)2-8-21(19)23)24(28,25(29,30)31)26(32,33)34/h3-7,9,12,14,19,21,36H,2,8,10-11,13H2,1H3,(H,35,37)/t14-,19+,21-,23+/m0/s1
InChIKeyZBPCUXSYTLLYOZ-WWFMAZNKSA-N
XLogP5.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.54
LogP ≤ 55.25
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-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (CID 134491189) is (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is C[C@@H](CO)NC(=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-[(2S)-1-hydroxypropan-2-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is ZBPCUXSYTLLYOZ-WWFMAZNKSA-N. The full InChI is InChI=1S/C26H25F8NO4S/c1-14(13-36)35-22(37)19-10-11-23(40(38,39)18-6-4-17(27)5-7-18)20-9-3-16(12-15(20)2-8-21(19)23)24(28,25(29,30)31)26(32,33)34/h3-7,9,12,14,19,21,36H,2,8,10-11,13H2,1H3,(H,35,37)/t14-,19+,21-,23+/m0/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-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 599.54 g/mol, XLogP of 5.25, 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-[(2S)-1-hydroxypropan-2-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134491189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).