[(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]-piperidin-4-ylmethanone

C27H26F8N2O3S — CID 122669042

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]-piperidin-4-ylmethanone
SMILESO=C(C1CCNCC1)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/C27H26F8N2O3S/c28-19-3-5-20(6-4-19)41(39,40)24-11-14-37(23(38)16-9-12-36-13-10-16)22(24)8-1-17-15-18(2-7-21(17)24)25(29,26(30,31)32)27(33,34)35/h2-7,15-16,22,36H,1,8-14H2/t22-,24-/m1/s1
InChIKeyVPZRGOPJQVWEFS-ISKFKSNPSA-N
MW610.57 g/mol
LogP5.33
Rot. Bonds4

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]-piperidin-4-ylmethanone

[(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]-piperidin-4-ylmethanone (PubChem CID 122669042) has the molecular formula C27H26F8N2O3S and a molecular weight of 610.57 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]-piperidin-4-ylmethanone.

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]-piperidin-4-ylmethanone
PubChem CID122669042
Molecular FormulaC27H26F8N2O3S
Molecular Weight610.57 g/mol
Exact Mass610.15
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]-piperidin-4-ylmethanone
SMILESO=C(C1CCNCC1)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/C27H26F8N2O3S/c28-19-3-5-20(6-4-19)41(39,40)24-11-14-37(23(38)16-9-12-36-13-10-16)22(24)8-1-17-15-18(2-7-21(17)24)25(29,26(30,31)32)27(33,34)35/h2-7,15-16,22,36H,1,8-14H2/t22-,24-/m1/s1
InChIKeyVPZRGOPJQVWEFS-ISKFKSNPSA-N
XLogP5.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-piperidin-4-ylmethanone 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]-piperidin-4-ylmethanone?
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]-piperidin-4-ylmethanone (CID 122669042) 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]-piperidin-4-ylmethanone.
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]-piperidin-4-ylmethanone?
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]-piperidin-4-ylmethanone is O=C(C1CCNCC1)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 [(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]-piperidin-4-ylmethanone?
The InChIKey is VPZRGOPJQVWEFS-ISKFKSNPSA-N. The full InChI is InChI=1S/C27H26F8N2O3S/c28-19-3-5-20(6-4-19)41(39,40)24-11-14-37(23(38)16-9-12-36-13-10-16)22(24)8-1-17-15-18(2-7-21(17)24)25(29,26(30,31)32)27(33,34)35/h2-7,15-16,22,36H,1,8-14H2/t22-,24-/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]-piperidin-4-ylmethanone?
[(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]-piperidin-4-ylmethanone has a molecular weight of 610.57 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-piperidin-4-ylmethanone is sourced from PubChem (CID 122669042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).