(3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one

C27H23F9N2O4S — CID 162664573

IUPAC(3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one
SMILES[2H]C([2H])([2H])N1C(=O)[C@@H](F)C[C@H]1C(=O)N1CC[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/C27H23F9N2O4S/c1-37-20(13-19(29)22(37)39)23(40)38-11-10-24(43(41,42)17-6-4-16(28)5-7-17)18-8-3-15(12-14(18)2-9-21(24)38)25(30,26(31,32)33)27(34,35)36/h3-8,12,19-21H,2,9-11,13H2,1H3/t19-,20-,21+,24+/m0/s1/i1D3
InChIKeyPDJZLHFYLDTXLV-NVZSFCNNSA-N
MW645.56 g/mol
LogP4.90
Rot. Bonds5

About (3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one

(3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one (PubChem CID 162664573) has the molecular formula C27H23F9N2O4S and a molecular weight of 645.56 g/mol. Its IUPAC name is (3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one
PubChem CID162664573
Molecular FormulaC27H23F9N2O4S
Molecular Weight645.56 g/mol
Exact Mass645.14
IUPAC Name(3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one
SMILES[2H]C([2H])([2H])N1C(=O)[C@@H](F)C[C@H]1C(=O)N1CC[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/C27H23F9N2O4S/c1-37-20(13-19(29)22(37)39)23(40)38-11-10-24(43(41,42)17-6-4-16(28)5-7-17)18-8-3-15(12-14(18)2-9-21(24)38)25(30,26(31,32)33)27(34,35)36/h3-8,12,19-21H,2,9-11,13H2,1H3/t19-,20-,21+,24+/m0/s1/i1D3
InChIKeyPDJZLHFYLDTXLV-NVZSFCNNSA-N
XLogP4.90
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one (CID 162664573) is (3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one is [2H]C([2H])([2H])N1C(=O)[C@@H](F)C[C@H]1C(=O)N1CC[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 (3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one?
The InChIKey is PDJZLHFYLDTXLV-NVZSFCNNSA-N. The full InChI is InChI=1S/C27H23F9N2O4S/c1-37-20(13-19(29)22(37)39)23(40)38-11-10-24(43(41,42)17-6-4-16(28)5-7-17)18-8-3-15(12-14(18)2-9-21(24)38)25(30,26(31,32)33)27(34,35)36/h3-8,12,19-21H,2,9-11,13H2,1H3/t19-,20-,21+,24+/m0/s1/i1D3.
What are the key properties of (3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one?
(3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one has a molecular weight of 645.56 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(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-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one is sourced from PubChem (CID 162664573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).