4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide

C33H32F5N3O5S — CID 155307789

IUPAC4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C33H32F5N3O5S/c34-22-5-8-24(9-6-22)47(44,45)32-14-17-41(30(42)20-12-15-40(16-13-20)31(39)43)29(32)11-4-21-18-23(7-10-26(21)32)46-19-25-27(33(36,37)38)2-1-3-28(25)35/h1-3,5-10,18,20,29H,4,11-17,19H2,(H2,39,43)/t29-,32-/m1/s1
InChIKeyYQXYCAHXEHLPQF-QLWXXVCSSA-N
MW677.69 g/mol
LogP5.57
Rot. Bonds6

About 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide

4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide (PubChem CID 155307789) has the molecular formula C33H32F5N3O5S and a molecular weight of 677.69 g/mol. Its IUPAC name is 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide
PubChem CID155307789
Molecular FormulaC33H32F5N3O5S
Molecular Weight677.69 g/mol
Exact Mass677.20
IUPAC Name4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C33H32F5N3O5S/c34-22-5-8-24(9-6-22)47(44,45)32-14-17-41(30(42)20-12-15-40(16-13-20)31(39)43)29(32)11-4-21-18-23(7-10-26(21)32)46-19-25-27(33(36,37)38)2-1-3-28(25)35/h1-3,5-10,18,20,29H,4,11-17,19H2,(H2,39,43)/t29-,32-/m1/s1
InChIKeyYQXYCAHXEHLPQF-QLWXXVCSSA-N
XLogP5.57
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.69
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide?
The IUPAC name of 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide (CID 155307789) is 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide is NC(=O)N1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5C(F)(F)F)cc4CC[C@@H]23)CC1.
What is the InChIKey of 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide?
The InChIKey is YQXYCAHXEHLPQF-QLWXXVCSSA-N. The full InChI is InChI=1S/C33H32F5N3O5S/c34-22-5-8-24(9-6-22)47(44,45)32-14-17-41(30(42)20-12-15-40(16-13-20)31(39)43)29(32)11-4-21-18-23(7-10-26(21)32)46-19-25-27(33(36,37)38)2-1-3-28(25)35/h1-3,5-10,18,20,29H,4,11-17,19H2,(H2,39,43)/t29-,32-/m1/s1.
What are the key properties of 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide?
4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide has a molecular weight of 677.69 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide is sourced from PubChem (CID 155307789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).