(3R,3aR,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[c]quinoline-3-carboxamide

C26H26F8N2O4S — CID 134491357

IUPAC(3R,3aR,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[c]quinoline-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)cc3NC[C@@H]12
InChIInChI=1S/C26H26F8N2O4S/c1-22(2,38)13-36-21(37)17-9-10-23(41(39,40)16-6-4-15(27)5-7-16)18-8-3-14(11-20(18)35-12-19(17)23)24(28,25(29,30)31)26(32,33)34/h3-8,11,17,19,35,38H,9-10,12-13H2,1-2H3,(H,36,37)/t17-,19+,23-/m1/s1
InChIKeyVAAVHHCFXRDQQI-HFJQGTKSSA-N
MW614.56 g/mol
LogP5.12
Rot. Bonds6

About (3R,3aR,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[c]quinoline-3-carboxamide

(3R,3aR,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[c]quinoline-3-carboxamide (PubChem CID 134491357) has the molecular formula C26H26F8N2O4S and a molecular weight of 614.56 g/mol. Its IUPAC name is (3R,3aR,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[c]quinoline-3-carboxamide.

Molecular Properties

Compound Name(3R,3aR,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[c]quinoline-3-carboxamide
PubChem CID134491357
Molecular FormulaC26H26F8N2O4S
Molecular Weight614.56 g/mol
Exact Mass614.15
IUPAC Name(3R,3aR,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[c]quinoline-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)cc3NC[C@@H]12
InChIInChI=1S/C26H26F8N2O4S/c1-22(2,38)13-36-21(37)17-9-10-23(41(39,40)16-6-4-15(27)5-7-16)18-8-3-14(11-20(18)35-12-19(17)23)24(28,25(29,30)31)26(32,33)34/h3-8,11,17,19,35,38H,9-10,12-13H2,1-2H3,(H,36,37)/t17-,19+,23-/m1/s1
InChIKeyVAAVHHCFXRDQQI-HFJQGTKSSA-N
XLogP5.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.56
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,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[c]quinoline-3-carboxamide with MolForge

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Related Compounds

8b-(4-fluorophenyl)sulfonyl-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(2-hydroxy-2-methylpropyl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carboxamide
CID 122679099
(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-(methanesulfonamido)cyclobutyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
CID 134491533
(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
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
(3S)-N-[(3R,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]-1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 134491468
[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid
CID 145184164
N-[(3R,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]-2-amino-2-methylpropanamide
CID 134491519
(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
(2R)-N-[(3R,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]-2-amino-3-hydroxy-3-methylbutanamide
CID 134491422
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,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 134491505

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,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[c]quinoline-3-carboxamide?
The IUPAC name of (3R,3aR,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[c]quinoline-3-carboxamide (CID 134491357) is (3R,3aR,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[c]quinoline-3-carboxamide.
What is the SMILES notation for (3R,3aR,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[c]quinoline-3-carboxamide?
The canonical SMILES for (3R,3aR,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[c]quinoline-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)cc3NC[C@@H]12.
What is the InChIKey of (3R,3aR,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[c]quinoline-3-carboxamide?
The InChIKey is VAAVHHCFXRDQQI-HFJQGTKSSA-N. The full InChI is InChI=1S/C26H26F8N2O4S/c1-22(2,38)13-36-21(37)17-9-10-23(41(39,40)16-6-4-15(27)5-7-16)18-8-3-14(11-20(18)35-12-19(17)23)24(28,25(29,30)31)26(32,33)34/h3-8,11,17,19,35,38H,9-10,12-13H2,1-2H3,(H,36,37)/t17-,19+,23-/m1/s1.
What are the key properties of (3R,3aR,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[c]quinoline-3-carboxamide?
(3R,3aR,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[c]quinoline-3-carboxamide has a molecular weight of 614.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,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[c]quinoline-3-carboxamide is sourced from PubChem (CID 134491357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).