2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone

C31H34F5NO4S — CID 158838260

IUPAC2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone
SMILESCC(=O)N1CCC(C(=O)C[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C31H34F5NO4S/c1-19(38)37-15-12-20(13-16-37)28(39)18-22-11-14-30(42(40,41)25-7-5-24(32)6-8-25)26(22)9-3-21-17-23(4-10-27(21)30)29(2,33)31(34,35)36/h4-8,10,17,20,22,26H,3,9,11-16,18H2,1-2H3/t22-,26-,29?,30-/m0/s1
InChIKeyIXXHLUHSSGVSRW-ATIQLLDLSA-N
MW611.67 g/mol
LogP6.43
Rot. Bonds6

About 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone

2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone (PubChem CID 158838260) has the molecular formula C31H34F5NO4S and a molecular weight of 611.67 g/mol. Its IUPAC name is 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone
PubChem CID158838260
Molecular FormulaC31H34F5NO4S
Molecular Weight611.67 g/mol
Exact Mass611.21
IUPAC Name2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone
SMILESCC(=O)N1CCC(C(=O)C[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C31H34F5NO4S/c1-19(38)37-15-12-20(13-16-37)28(39)18-22-11-14-30(42(40,41)25-7-5-24(32)6-8-25)26(22)9-3-21-17-23(4-10-27(21)30)29(2,33)31(34,35)36/h4-8,10,17,20,22,26H,3,9,11-16,18H2,1-2H3/t22-,26-,29?,30-/m0/s1
InChIKeyIXXHLUHSSGVSRW-ATIQLLDLSA-N
XLogP6.43
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone with MolForge

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Related Compounds

(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
CID 158971410
3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid
CID 146694991
4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid
CID 146912535
2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone
CID 149019577
3-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-N-methylpropanamide
CID 158820602
1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one
CID 161272477
4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one
CID 134488308
4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 134488359
3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 134488347
(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-N-[(1S,2S)-2-hydroxycyclopentyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
CID 134488323
(3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
CID 134488274
[(3S,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]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 134491401

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone?
The IUPAC name of 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone (CID 158838260) is 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone.
What is the SMILES notation for 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone?
The canonical SMILES for 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone is CC(=O)N1CCC(C(=O)C[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4CC[C@@H]23)CC1.
What is the InChIKey of 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone?
The InChIKey is IXXHLUHSSGVSRW-ATIQLLDLSA-N. The full InChI is InChI=1S/C31H34F5NO4S/c1-19(38)37-15-12-20(13-16-37)28(39)18-22-11-14-30(42(40,41)25-7-5-24(32)6-8-25)26(22)9-3-21-17-23(4-10-27(21)30)29(2,33)31(34,35)36/h4-8,10,17,20,22,26H,3,9,11-16,18H2,1-2H3/t22-,26-,29?,30-/m0/s1.
What are the key properties of 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone?
2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone has a molecular weight of 611.67 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone is sourced from PubChem (CID 158838260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).