[(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone

C29H30F8N2O5S2 — CID 122669204

IUPAC[(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone
SMILESCC1(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)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C29H30F8N2O5S2/c1-25(11-14-38(15-12-25)45(2,41)42)24(40)39-16-13-26(46(43,44)21-7-5-20(30)6-8-21)22-9-4-19(17-18(22)3-10-23(26)39)27(31,28(32,33)34)29(35,36)37/h4-9,17,23H,3,10-16H2,1-2H3/t23-,26-/m1/s1
InChIKeyHMQAYZVGFYBODV-ZEQKJWHPSA-N
MW702.69 g/mol
LogP5.39
Rot. Bonds5

About [(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone

[(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 122669204) has the molecular formula C29H30F8N2O5S2 and a molecular weight of 702.69 g/mol. Its IUPAC name is [(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID122669204
Molecular FormulaC29H30F8N2O5S2
Molecular Weight702.69 g/mol
Exact Mass702.15
IUPAC Name[(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone
SMILESCC1(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)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C29H30F8N2O5S2/c1-25(11-14-38(15-12-25)45(2,41)42)24(40)39-16-13-26(46(43,44)21-7-5-20(30)6-8-21)22-9-4-19(17-18(22)3-10-23(26)39)27(31,28(32,33)34)29(35,36)37/h4-9,17,23H,3,10-16H2,1-2H3/t23-,26-/m1/s1
InChIKeyHMQAYZVGFYBODV-ZEQKJWHPSA-N
XLogP5.39
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.69
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone (CID 122669204) is [(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone is CC1(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)CCN(S(C)(=O)=O)CC1.
What is the InChIKey of [(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is HMQAYZVGFYBODV-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H30F8N2O5S2/c1-25(11-14-38(15-12-25)45(2,41)42)24(40)39-16-13-26(46(43,44)21-7-5-20(30)6-8-21)22-9-4-19(17-18(22)3-10-23(26)39)27(31,28(32,33)34)29(35,36)37/h4-9,17,23H,3,10-16H2,1-2H3/t23-,26-/m1/s1.
What are the key properties of [(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone?
[(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 702.69 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-methyl-1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 122669204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).