2-[(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]-N-(2,2,2-trifluoroethyl)acetamide

C25H21F11N2O3S — CID 122678916

IUPAC2-[(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]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)NCC(F)(F)F
InChIInChI=1S/C25H21F11N2O3S/c26-16-3-5-17(6-4-16)42(40,41)21-9-10-38(12-20(39)37-13-22(27,28)29)19(21)8-1-14-11-15(2-7-18(14)21)23(30,24(31,32)33)25(34,35)36/h2-7,11,19H,1,8-10,12-13H2,(H,37,39)/t19-,21-/m1/s1
InChIKeySBWYIQHQFWIWNP-TZIWHRDSSA-N
MW638.50 g/mol
LogP5.48
Rot. Bonds6

About 2-[(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]-N-(2,2,2-trifluoroethyl)acetamide

2-[(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]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 122678916) has the molecular formula C25H21F11N2O3S and a molecular weight of 638.50 g/mol. Its IUPAC name is 2-[(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]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(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]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID122678916
Molecular FormulaC25H21F11N2O3S
Molecular Weight638.50 g/mol
Exact Mass638.11
IUPAC Name2-[(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]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)NCC(F)(F)F
InChIInChI=1S/C25H21F11N2O3S/c26-16-3-5-17(6-4-16)42(40,41)21-9-10-38(12-20(39)37-13-22(27,28)29)19(21)8-1-14-11-15(2-7-18(14)21)23(30,24(31,32)33)25(34,35)36/h2-7,11,19H,1,8-10,12-13H2,(H,37,39)/t19-,21-/m1/s1
InChIKeySBWYIQHQFWIWNP-TZIWHRDSSA-N
XLogP5.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(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]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Related Compounds

(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
US10273259, Example 11
CID 122678562
US10273259, Example 13
CID 122678748
US10273259, Example 220
CID 122678945
US10273259, Example 863
CID 122679209
US10435369, Example 185
CID 134491442
US10435369, Example 197
CID 134491519
US10273259, Example 230
CID 145995590
[(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]-[(2S,4S)-2-methyl-1,1-dioxothian-4-yl]methanone
CID 156018895
(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
(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-(2-hydroxyethyl)pyrrolidin-2-one
CID 162645392
(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-(trideuteriomethyl)pyrrolidin-2-one
CID 162646277

Frequently Asked Questions

What is the IUPAC name of 2-[(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]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(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]-N-(2,2,2-trifluoroethyl)acetamide (CID 122678916) is 2-[(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]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(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]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(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]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)NCC(F)(F)F.
What is the InChIKey of 2-[(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]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is SBWYIQHQFWIWNP-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H21F11N2O3S/c26-16-3-5-17(6-4-16)42(40,41)21-9-10-38(12-20(39)37-13-22(27,28)29)19(21)8-1-14-11-15(2-7-18(14)21)23(30,24(31,32)33)25(34,35)36/h2-7,11,19H,1,8-10,12-13H2,(H,37,39)/t19-,21-/m1/s1.
What are the key properties of 2-[(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]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(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]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 638.50 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 122678916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).