4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid

C32H34F7NO6S — CID 139387090

IUPAC4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid
SMILESCc1ccc(S(=O)(=O)C23CCN(C(=O)C4(CCCC(=O)O)CCCCC4)C2COc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C32H34F7NO6S/c1-20-7-10-22(11-8-20)47(44,45)29-16-17-40(27(43)28(13-3-2-4-14-28)15-5-6-26(41)42)25(29)19-46-24-18-21(9-12-23(24)29)30(33,31(34,35)36)32(37,38)39/h7-12,18,25H,2-6,13-17,19H2,1H3,(H,41,42)
InChIKeyZTCYBAKNWIQBHF-UHFFFAOYSA-N
MW693.68 g/mol
LogP7.15
Rot. Bonds8

About 4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid

4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid (PubChem CID 139387090) has the molecular formula C32H34F7NO6S and a molecular weight of 693.68 g/mol. Its IUPAC name is 4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid.

Molecular Properties

Compound Name4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid
PubChem CID139387090
Molecular FormulaC32H34F7NO6S
Molecular Weight693.68 g/mol
Exact Mass693.20
IUPAC Name4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid
SMILESCc1ccc(S(=O)(=O)C23CCN(C(=O)C4(CCCC(=O)O)CCCCC4)C2COc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C32H34F7NO6S/c1-20-7-10-22(11-8-20)47(44,45)29-16-17-40(27(43)28(13-3-2-4-14-28)15-5-6-26(41)42)25(29)19-46-24-18-21(9-12-23(24)29)30(33,31(34,35)36)32(37,38)39/h7-12,18,25H,2-6,13-17,19H2,1H3,(H,41,42)
InChIKeyZTCYBAKNWIQBHF-UHFFFAOYSA-N
XLogP7.15
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.68
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid with MolForge

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Related Compounds

4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid
CID 122678808
4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 162597495
2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide
CID 122678781
6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid
CID 122678607
1-[(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]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 122678670
4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122678539
(1-fluorocyclohexyl)-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-methyl-9b-(4-phosphanylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinolin-3-yl]methanone
CID 145184172
[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[2,3-c]quinolin-3-yl]-(1-fluorocyclohexyl)methanone;formic acid
CID 145184164
[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid
CID 145184176
4-[9b-(4-cyclopropylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122679023
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclobutylmethanone
CID 122680727
tert-butyl (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-carboxylate
CID 122669223

Frequently Asked Questions

What is the IUPAC name of 4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid?
The IUPAC name of 4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid (CID 139387090) is 4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid.
What is the SMILES notation for 4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid?
The canonical SMILES for 4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid is Cc1ccc(S(=O)(=O)C23CCN(C(=O)C4(CCCC(=O)O)CCCCC4)C2COc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1.
What is the InChIKey of 4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid?
The InChIKey is ZTCYBAKNWIQBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F7NO6S/c1-20-7-10-22(11-8-20)47(44,45)29-16-17-40(27(43)28(13-3-2-4-14-28)15-5-6-26(41)42)25(29)19-46-24-18-21(9-12-23(24)29)30(33,31(34,35)36)32(37,38)39/h7-12,18,25H,2-6,13-17,19H2,1H3,(H,41,42).
What are the key properties of 4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid?
4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid has a molecular weight of 693.68 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid is sourced from PubChem (CID 139387090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).