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]cyclohexane-1-carboxylic acid

C29H31F4NO5 — CID 122676035

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]cyclohexane-1-carboxylic acid
SMILESCC(O)(c1ccc2c(c1)OCC1N(C(=O)C3CCC(C(=O)O)CC3)CCC21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C29H31F4NO5/c1-27(38,29(31,32)33)20-8-11-22-23(14-20)39-16-24-28(22,15-17-2-9-21(30)10-3-17)12-13-34(24)25(35)18-4-6-19(7-5-18)26(36)37/h2-3,8-11,14,18-19,24,38H,4-7,12-13,15-16H2,1H3,(H,36,37)
InChIKeyVEDYKLZQGJGCAQ-UHFFFAOYSA-N
MW549.56 g/mol
LogP4.96
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]cyclohexane-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]cyclohexane-1-carboxylic acid (PubChem CID 122676035) has the molecular formula C29H31F4NO5 and a molecular weight of 549.56 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]cyclohexane-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]cyclohexane-1-carboxylic acid
PubChem CID122676035
Molecular FormulaC29H31F4NO5
Molecular Weight549.56 g/mol
Exact Mass549.21
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]cyclohexane-1-carboxylic acid
SMILESCC(O)(c1ccc2c(c1)OCC1N(C(=O)C3CCC(C(=O)O)CC3)CCC21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C29H31F4NO5/c1-27(38,29(31,32)33)20-8-11-22-23(14-20)39-16-24-28(22,15-17-2-9-21(30)10-3-17)12-13-34(24)25(35)18-4-6-19(7-5-18)26(36)37/h2-3,8-11,14,18-19,24,38H,4-7,12-13,15-16H2,1H3,(H,36,37)
InChIKeyVEDYKLZQGJGCAQ-UHFFFAOYSA-N
XLogP4.96
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.96
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]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]cyclohexane-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]cyclohexane-1-carboxylic acid (CID 122676035) 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]cyclohexane-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]cyclohexane-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]cyclohexane-1-carboxylic acid is CC(O)(c1ccc2c(c1)OCC1N(C(=O)C3CCC(C(=O)O)CC3)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]cyclohexane-1-carboxylic acid?
The InChIKey is VEDYKLZQGJGCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4NO5/c1-27(38,29(31,32)33)20-8-11-22-23(14-20)39-16-24-28(22,15-17-2-9-21(30)10-3-17)12-13-34(24)25(35)18-4-6-19(7-5-18)26(36)37/h2-3,8-11,14,18-19,24,38H,4-7,12-13,15-16H2,1H3,(H,36,37).
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]cyclohexane-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]cyclohexane-1-carboxylic acid has a molecular weight of 549.56 g/mol, XLogP of 4.96, 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122676035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).