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]indole-3-carbonyl]piperidin-1-yl]ethanone

C29H28F8N2O4S — CID 122678748

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]indole-3-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(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)CC1
InChIInChI=1S/C29H28F8N2O4S/c1-17(40)38-13-10-18(11-14-38)25(41)39-15-12-26(44(42,43)22-6-4-21(30)5-7-22)23-8-3-20(16-19(23)2-9-24(26)39)27(31,28(32,33)34)29(35,36)37/h3-8,16,18,24H,2,9-15H2,1H3/t24-,26-/m1/s1
InChIKeyKRFUPWONDXEJMB-AOYPEHQESA-N
MW652.60 g/mol
LogP5.59
Rot. Bonds4

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]indole-3-carbonyl]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]indole-3-carbonyl]piperidin-1-yl]ethanone (PubChem CID 122678748) has the molecular formula C29H28F8N2O4S and a molecular weight of 652.60 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]indole-3-carbonyl]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]indole-3-carbonyl]piperidin-1-yl]ethanone
PubChem CID122678748
Molecular FormulaC29H28F8N2O4S
Molecular Weight652.60 g/mol
Exact Mass652.16
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]indole-3-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(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)CC1
InChIInChI=1S/C29H28F8N2O4S/c1-17(40)38-13-10-18(11-14-38)25(41)39-15-12-26(44(42,43)22-6-4-21(30)5-7-22)23-8-3-20(16-19(23)2-9-24(26)39)27(31,28(32,33)34)29(35,36)37/h3-8,16,18,24H,2,9-15H2,1H3/t24-,26-/m1/s1
InChIKeyKRFUPWONDXEJMB-AOYPEHQESA-N
XLogP5.59
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.60
LogP ≤ 55.59
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]indole-3-carbonyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

Bms-986251
CID 132123624
trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122669106
US10273259, Example 69
CID 122669265
(3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
CID 155289164
1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 118217596
US10273259, Example 845
CID 122669054
US10273259, Example 66
CID 122669103
(1S,4s)-4-fluoro-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)-7-(perfluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole-3-carbonyl)cyclohexane-1-carboxylic acid and (1S,4s)-1-fluoro-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)-7-(perfluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole-3-carbonyl)cyclohexane-1-carboxylic acid
CID 122669173
US10273259, Example 11
CID 122678562
US10273259, Example 68
CID 122678779
US10273259, Example 220
CID 122678945
US10273259, Example 49
CID 122678983

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]indole-3-carbonyl]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]indole-3-carbonyl]piperidin-1-yl]ethanone (CID 122678748) 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]indole-3-carbonyl]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]indole-3-carbonyl]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]indole-3-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(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)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]indole-3-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is KRFUPWONDXEJMB-AOYPEHQESA-N. The full InChI is InChI=1S/C29H28F8N2O4S/c1-17(40)38-13-10-18(11-14-38)25(41)39-15-12-26(44(42,43)22-6-4-21(30)5-7-22)23-8-3-20(16-19(23)2-9-24(26)39)27(31,28(32,33)34)29(35,36)37/h3-8,16,18,24H,2,9-15H2,1H3/t24-,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]indole-3-carbonyl]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]indole-3-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 652.60 g/mol, XLogP of 5.59, 4 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]indole-3-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 122678748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).