1-[4-[[(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]methyl]piperidin-1-yl]ethanone

C29H30F8N2O3S — CID 122669220

IUPAC1-[4-[[(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]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CN2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C29H30F8N2O3S/c1-18(40)38-13-10-19(11-14-38)17-39-15-12-26(43(41,42)23-6-4-22(30)5-7-23)24-8-3-21(16-20(24)2-9-25(26)39)27(31,28(32,33)34)29(35,36)37/h3-8,16,19,25H,2,9-15,17H2,1H3/t25-,26-/m1/s1
InChIKeyQVUOIGWWVITMCJ-CLJLJLNGSA-N
MW638.62 g/mol
LogP6.06
Rot. Bonds5

About 1-[4-[[(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]methyl]piperidin-1-yl]ethanone

1-[4-[[(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]methyl]piperidin-1-yl]ethanone (PubChem CID 122669220) has the molecular formula C29H30F8N2O3S and a molecular weight of 638.62 g/mol. Its IUPAC name is 1-[4-[[(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]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(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]methyl]piperidin-1-yl]ethanone
PubChem CID122669220
Molecular FormulaC29H30F8N2O3S
Molecular Weight638.62 g/mol
Exact Mass638.18
IUPAC Name1-[4-[[(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]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CN2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C29H30F8N2O3S/c1-18(40)38-13-10-19(11-14-38)17-39-15-12-26(43(41,42)23-6-4-22(30)5-7-23)24-8-3-21(16-20(24)2-9-25(26)39)27(31,28(32,33)34)29(35,36)37/h3-8,16,19,25H,2,9-15,17H2,1H3/t25-,26-/m1/s1
InChIKeyQVUOIGWWVITMCJ-CLJLJLNGSA-N
XLogP6.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[(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]methyl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(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]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(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]methyl]piperidin-1-yl]ethanone (CID 122669220) is 1-[4-[[(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]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(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]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(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]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CN2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1.
What is the InChIKey of 1-[4-[[(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]methyl]piperidin-1-yl]ethanone?
The InChIKey is QVUOIGWWVITMCJ-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H30F8N2O3S/c1-18(40)38-13-10-19(11-14-38)17-39-15-12-26(43(41,42)23-6-4-22(30)5-7-23)24-8-3-21(16-20(24)2-9-25(26)39)27(31,28(32,33)34)29(35,36)37/h3-8,16,19,25H,2,9-15,17H2,1H3/t25-,26-/m1/s1.
What are the key properties of 1-[4-[[(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]methyl]piperidin-1-yl]ethanone?
1-[4-[[(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]methyl]piperidin-1-yl]ethanone has a molecular weight of 638.62 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(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]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 122669220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).