(5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one

C27H24F8N2O5S — CID 122678836

IUPAC(5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CC[C@H]1C(=O)N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3OCC2C1
InChIInChI=1S/C27H24F8N2O5S/c1-36-20(8-9-22(36)38)23(39)37-11-10-24(43(40,41)18-5-3-17(28)4-6-18)16(13-37)14-42-21-12-15(2-7-19(21)24)25(29,26(30,31)32)27(33,34)35/h2-7,12,16,20H,8-11,13-14H2,1H3/t16?,20-,24?/m0/s1
InChIKeyODQPSMWGCHAGSW-XUGLNINTSA-N
MW640.55 g/mol
LogP4.65
Rot. Bonds4

About (5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one

(5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one (PubChem CID 122678836) has the molecular formula C27H24F8N2O5S and a molecular weight of 640.55 g/mol. Its IUPAC name is (5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one
PubChem CID122678836
Molecular FormulaC27H24F8N2O5S
Molecular Weight640.55 g/mol
Exact Mass640.13
IUPAC Name(5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CC[C@H]1C(=O)N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3OCC2C1
InChIInChI=1S/C27H24F8N2O5S/c1-36-20(8-9-22(36)38)23(39)37-11-10-24(43(40,41)18-5-3-17(28)4-6-18)16(13-37)14-42-21-12-15(2-7-19(21)24)25(29,26(30,31)32)27(33,34)35/h2-7,12,16,20H,8-11,13-14H2,1H3/t16?,20-,24?/m0/s1
InChIKeyODQPSMWGCHAGSW-XUGLNINTSA-N
XLogP4.65
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.55
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide
CID 122678781
4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid
CID 122678808
(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one
CID 122678879
(2S)-1-[2-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxylic acid
CID 122678884
[(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
tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122669223
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 122678665
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid
CID 122669168
2-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]acetic acid
CID 138592494
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxycyclohexyl)methanone
CID 122678619
(2R,4S)-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]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 164631775
2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one
CID 122679239

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one (CID 122678836) is (5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one is CN1C(=O)CC[C@H]1C(=O)N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3OCC2C1.
What is the InChIKey of (5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one?
The InChIKey is ODQPSMWGCHAGSW-XUGLNINTSA-N. The full InChI is InChI=1S/C27H24F8N2O5S/c1-36-20(8-9-22(36)38)23(39)37-11-10-24(43(40,41)18-5-3-17(28)4-6-18)16(13-37)14-42-21-12-15(2-7-19(21)24)25(29,26(30,31)32)27(33,34)35/h2-7,12,16,20H,8-11,13-14H2,1H3/t16?,20-,24?/m0/s1.
What are the key properties of (5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one?
(5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one has a molecular weight of 640.55 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 122678836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).