4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid

C29H30F5NO4 — CID 122676075

About 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid

4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid (PubChem CID 122676075) has the molecular formula C29H30F5NO4 and a molecular weight of 551.55 g/mol. Its IUPAC name is 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
• PubChem CID: 122676075
• Molecular Formula: C29H30F5NO4
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.21
• IUPAC Name: 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
• SMILES: CC(F)(c1ccc2c(c1)OCC1N(C(=O)C3(F)CCC(C(=O)O)CC3)CCC21Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C29H30F5NO4/c1-26(30,29(32,33)34)20-7-8-21-22(15-20)39-17-23-27(21,16-18-5-3-2-4-6-18)13-14-35(23)25(38)28(31)11-9-19(10-12-28)24(36)37/h2-8,15,19,23H,9-14,16-17H2,1H3,(H,36,37)
• InChIKey: QKOOFEFKHXKSLJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?

The IUPAC name of 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid (CID 122676075) is 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid is CC(F)(c1ccc2c(c1)OCC1N(C(=O)C3(F)CCC(C(=O)O)CC3)CCC21Cc1ccccc1)C(F)(F)F.

What is the InChIKey of 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?

The InChIKey is QKOOFEFKHXKSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5NO4/c1-26(30,29(32,33)34)20-7-8-21-22(15-20)39-17-23-27(21,16-18-5-3-2-4-6-18)13-14-35(23)25(38)28(31)11-9-19(10-12-28)24(36)37/h2-8,15,19,23H,9-14,16-17H2,1H3,(H,36,37).

What are the key properties of 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?

4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid has a molecular weight of 551.55 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 122676075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).