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

C26H22F11NO4S — CID 134491461

IUPAC(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC[C@H](O)C(F)(F)F)[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/C26H22F11NO4S/c27-15-3-5-16(6-4-15)43(41,42)22-10-9-17(21(40)38-12-20(39)24(29,30)31)19(22)7-1-13-11-14(2-8-18(13)22)23(28,25(32,33)34)26(35,36)37/h2-6,8,11,17,19-20,39H,1,7,9-10,12H2,(H,38,40)/t17-,19+,20+,22-/m1/s1
InChIKeyDWYVFCXUUIEWOX-IWLVTHKOSA-N
MW653.51 g/mol
LogP5.80
Rot. Bonds6

About (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-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)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134491461) has the molecular formula C26H22F11NO4S and a molecular weight of 653.51 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)-3,3,3-trifluoro-2-hydroxypropyl]-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)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
PubChem CID134491461
Molecular FormulaC26H22F11NO4S
Molecular Weight653.51 g/mol
Exact Mass653.11
IUPAC Name(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESO=C(NC[C@H](O)C(F)(F)F)[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/C26H22F11NO4S/c27-15-3-5-16(6-4-15)43(41,42)22-10-9-17(21(40)38-12-20(39)24(29,30)31)19(22)7-1-13-11-14(2-8-18(13)22)23(28,25(32,33)34)26(35,36)37/h2-6,8,11,17,19-20,39H,1,7,9-10,12H2,(H,38,40)/t17-,19+,20+,22-/m1/s1
InChIKeyDWYVFCXUUIEWOX-IWLVTHKOSA-N
XLogP5.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.51
LogP ≤ 55.80
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)-3,3,3-trifluoro-2-hydroxypropyl]-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)-3,3,3-trifluoro-2-hydroxypropyl]-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)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (CID 134491461) is (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-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)-3,3,3-trifluoro-2-hydroxypropyl]-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)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is O=C(NC[C@H](O)C(F)(F)F)[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)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is DWYVFCXUUIEWOX-IWLVTHKOSA-N. The full InChI is InChI=1S/C26H22F11NO4S/c27-15-3-5-16(6-4-15)43(41,42)22-10-9-17(21(40)38-12-20(39)24(29,30)31)19(22)7-1-13-11-14(2-8-18(13)22)23(28,25(32,33)34)26(35,36)37/h2-6,8,11,17,19-20,39H,1,7,9-10,12H2,(H,38,40)/t17-,19+,20+,22-/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-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-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)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 653.51 g/mol, XLogP of 5.80, 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)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134491461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).