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

C29H31F8NO4S — CID 134491360

IUPAC(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESCC(C)(O)C(C)(C)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/C29H31F8NO4S/c1-24(2,25(3,4)40)38-23(39)20-13-14-26(43(41,42)19-9-7-18(30)8-10-19)21-12-6-17(15-16(21)5-11-22(20)26)27(31,28(32,33)34)29(35,36)37/h6-10,12,15,20,22,40H,5,11,13-14H2,1-4H3,(H,38,39)/t20-,22+,26-/m1/s1
InChIKeyBZKZSZQTDPWXFL-LIXHSBQKSA-N
MW641.62 g/mol
LogP6.42
Rot. Bonds6

About (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxy-2,3-dimethylbutan-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-(3-hydroxy-2,3-dimethylbutan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134491360) has the molecular formula C29H31F8NO4S and a molecular weight of 641.62 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-(3-hydroxy-2,3-dimethylbutan-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-(3-hydroxy-2,3-dimethylbutan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
PubChem CID134491360
Molecular FormulaC29H31F8NO4S
Molecular Weight641.62 g/mol
Exact Mass641.18
IUPAC Name(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
SMILESCC(C)(O)C(C)(C)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/C29H31F8NO4S/c1-24(2,25(3,4)40)38-23(39)20-13-14-26(43(41,42)19-9-7-18(30)8-10-19)21-12-6-17(15-16(21)5-11-22(20)26)27(31,28(32,33)34)29(35,36)37/h6-10,12,15,20,22,40H,5,11,13-14H2,1-4H3,(H,38,39)/t20-,22+,26-/m1/s1
InChIKeyBZKZSZQTDPWXFL-LIXHSBQKSA-N
XLogP6.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.62
LogP ≤ 56.42
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-(3-hydroxy-2,3-dimethylbutan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide 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 155
CID 134491435
US10435369, Example 60
CID 134491189
US10435369, Example 62
CID 134491236
US10435369, Example 68
CID 134491262
US10435369, Example 35
CID 134491268
US10435369, Example 24
CID 134491273
US10435369, Example 164
CID 134491279
US10435369, Example 26
CID 134491318
US10435369, Example 58
CID 134491370
US10435369, Example 49
CID 134491397
US10435369, Example 71
CID 134491408

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-(3-hydroxy-2,3-dimethylbutan-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-(3-hydroxy-2,3-dimethylbutan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (CID 134491360) is (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(3-hydroxy-2,3-dimethylbutan-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-(3-hydroxy-2,3-dimethylbutan-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-(3-hydroxy-2,3-dimethylbutan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is CC(C)(O)C(C)(C)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-(3-hydroxy-2,3-dimethylbutan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?
The InChIKey is BZKZSZQTDPWXFL-LIXHSBQKSA-N. The full InChI is InChI=1S/C29H31F8NO4S/c1-24(2,25(3,4)40)38-23(39)20-13-14-26(43(41,42)19-9-7-18(30)8-10-19)21-12-6-17(15-16(21)5-11-22(20)26)27(31,28(32,33)34)29(35,36)37/h6-10,12,15,20,22,40H,5,11,13-14H2,1-4H3,(H,38,39)/t20-,22+,26-/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-(3-hydroxy-2,3-dimethylbutan-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-(3-hydroxy-2,3-dimethylbutan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 641.62 g/mol, XLogP of 6.42, 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-(3-hydroxy-2,3-dimethylbutan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134491360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).