4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

C31H33F4NO5 — CID 122676032

IUPAC4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(O)(c1ccc2c(c1)OCC1N(C(=O)C34CCC(C(=O)O)(CC3)CC4)CCC21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C31H33F4NO5/c1-27(40,31(33,34)35)20-4-7-22-23(16-20)41-18-24-30(22,17-19-2-5-21(32)6-3-19)14-15-36(24)25(37)28-8-11-29(12-9-28,13-10-28)26(38)39/h2-7,16,24,40H,8-15,17-18H2,1H3,(H,38,39)
InChIKeyUOFXOQGJOALQHR-UHFFFAOYSA-N
MW575.60 g/mol
LogP5.49
Rot. Bonds5

About 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 122676032) has the molecular formula C31H33F4NO5 and a molecular weight of 575.60 g/mol. Its IUPAC name is 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID122676032
Molecular FormulaC31H33F4NO5
Molecular Weight575.60 g/mol
Exact Mass575.23
IUPAC Name4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(O)(c1ccc2c(c1)OCC1N(C(=O)C34CCC(C(=O)O)(CC3)CC4)CCC21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C31H33F4NO5/c1-27(40,31(33,34)35)20-4-7-22-23(16-20)41-18-24-30(22,17-19-2-5-21(32)6-3-19)14-15-36(24)25(37)28-8-11-29(12-9-28,13-10-28)26(38)39/h2-7,16,24,40H,8-15,17-18H2,1H3,(H,38,39)
InChIKeyUOFXOQGJOALQHR-UHFFFAOYSA-N
XLogP5.49
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 122676032) is 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is CC(O)(c1ccc2c(c1)OCC1N(C(=O)C34CCC(C(=O)O)(CC3)CC4)CCC21Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is UOFXOQGJOALQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4NO5/c1-27(40,31(33,34)35)20-4-7-22-23(16-20)41-18-24-30(22,17-19-2-5-21(32)6-3-19)14-15-36(24)25(37)28-8-11-29(12-9-28,13-10-28)26(38)39/h2-7,16,24,40H,8-15,17-18H2,1H3,(H,38,39).
What are the key properties of 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 575.60 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 122676032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).