(3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one

C33H26F10N2O4S — CID 162644156

IUPAC(3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1[C@H](F)C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)N1Cc1ccc(F)cc1
InChIInChI=1S/C33H26F10N2O4S/c34-21-5-1-18(2-6-21)17-45-26(16-25(36)28(45)46)29(47)44-14-13-30(50(48,49)23-9-7-22(35)8-10-23)24-11-4-20(15-19(24)3-12-27(30)44)31(37,32(38,39)40)33(41,42)43/h1-2,4-11,15,25-27H,3,12-14,16-17H2/t25-,26+,27-,30-/m1/s1
InChIKeyDWAZSYSEJWDRPE-UUROJUAVSA-N
MW736.63 g/mol
LogP6.61
Rot. Bonds6

About (3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one

(3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 162644156) has the molecular formula C33H26F10N2O4S and a molecular weight of 736.63 g/mol. Its IUPAC name is (3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one
PubChem CID162644156
Molecular FormulaC33H26F10N2O4S
Molecular Weight736.63 g/mol
Exact Mass736.15
IUPAC Name(3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1[C@H](F)C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)N1Cc1ccc(F)cc1
InChIInChI=1S/C33H26F10N2O4S/c34-21-5-1-18(2-6-21)17-45-26(16-25(36)28(45)46)29(47)44-14-13-30(50(48,49)23-9-7-22(35)8-10-23)24-11-4-20(15-19(24)3-12-27(30)44)31(37,32(38,39)40)33(41,42)43/h1-2,4-11,15,25-27H,3,12-14,16-17H2/t25-,26+,27-,30-/m1/s1
InChIKeyDWAZSYSEJWDRPE-UUROJUAVSA-N
XLogP6.61
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.63
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one (CID 162644156) is (3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one is O=C1[C@H](F)C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)N1Cc1ccc(F)cc1.
What is the InChIKey of (3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is DWAZSYSEJWDRPE-UUROJUAVSA-N. The full InChI is InChI=1S/C33H26F10N2O4S/c34-21-5-1-18(2-6-21)17-45-26(16-25(36)28(45)46)29(47)44-14-13-30(50(48,49)23-9-7-22(35)8-10-23)24-11-4-20(15-19(24)3-12-27(30)44)31(37,32(38,39)40)33(41,42)43/h1-2,4-11,15,25-27H,3,12-14,16-17H2/t25-,26+,27-,30-/m1/s1.
What are the key properties of (3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
(3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 736.63 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,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-[(4-fluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 162644156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).