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]cyclohexane-1-carboxylic acid

C34H32F5NO6S — CID 155307817

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]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(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/C34H32F5NO6S/c35-23-9-12-25(13-10-23)47(44,45)33-16-17-40(31(41)20-4-6-21(7-5-20)32(42)43)30(33)15-8-22-18-24(11-14-27(22)33)46-19-26-28(34(37,38)39)2-1-3-29(26)36/h1-3,9-14,18,20-21,30H,4-8,15-17,19H2,(H,42,43)/t20?,21?,30-,33-/m1/s1
InChIKeyXHOQKASAZIGDAE-FQNHZEPPSA-N
MW677.69 g/mol
LogP6.67
Rot. Bonds7

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]cyclohexane-1-carboxylic acid

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]cyclohexane-1-carboxylic acid (PubChem CID 155307817) has the molecular formula C34H32F5NO6S 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]cyclohexane-1-carboxylic acid.

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]cyclohexane-1-carboxylic acid
PubChem CID155307817
Molecular FormulaC34H32F5NO6S
Molecular Weight677.69 g/mol
Exact Mass677.19
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]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(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/C34H32F5NO6S/c35-23-9-12-25(13-10-23)47(44,45)33-16-17-40(31(41)20-4-6-21(7-5-20)32(42)43)30(33)15-8-22-18-24(11-14-27(22)33)46-19-26-28(34(37,38)39)2-1-3-29(26)36/h1-3,9-14,18,20-21,30H,4-8,15-17,19H2,(H,42,43)/t20?,21?,30-,33-/m1/s1
InChIKeyXHOQKASAZIGDAE-FQNHZEPPSA-N
XLogP6.67
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.69
LogP ≤ 56.67
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]cyclohexane-1-carboxylic acid?
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]cyclohexane-1-carboxylic acid (CID 155307817) 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]cyclohexane-1-carboxylic acid.
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]cyclohexane-1-carboxylic acid?
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]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(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]cyclohexane-1-carboxylic acid?
The InChIKey is XHOQKASAZIGDAE-FQNHZEPPSA-N. The full InChI is InChI=1S/C34H32F5NO6S/c35-23-9-12-25(13-10-23)47(44,45)33-16-17-40(31(41)20-4-6-21(7-5-20)32(42)43)30(33)15-8-22-18-24(11-14-27(22)33)46-19-26-28(34(37,38)39)2-1-3-29(26)36/h1-3,9-14,18,20-21,30H,4-8,15-17,19H2,(H,42,43)/t20?,21?,30-,33-/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]cyclohexane-1-carboxylic acid?
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]cyclohexane-1-carboxylic acid has a molecular weight of 677.69 g/mol, XLogP of 6.67, 7 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155307817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).