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

C29H30F5NO4 — CID 122676022

IUPAC4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(F)(c1ccc2c(c1)OCC1N(C(=O)C3CCC(C(=O)O)CC3)CCC21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C29H30F5NO4/c1-27(31,29(32,33)34)20-8-11-22-23(14-20)39-16-24-28(22,15-17-2-9-21(30)10-3-17)12-13-35(24)25(36)18-4-6-19(7-5-18)26(37)38/h2-3,8-11,14,18-19,24H,4-7,12-13,15-16H2,1H3,(H,37,38)
InChIKeyGIDGZEZFOIVLBA-UHFFFAOYSA-N
MW551.55 g/mol
LogP5.94
Rot. Bonds5

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

4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 122676022) has the molecular formula C29H30F5NO4 and a molecular weight of 551.55 g/mol. Its IUPAC name is 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-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-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID122676022
Molecular FormulaC29H30F5NO4
Molecular Weight551.55 g/mol
Exact Mass551.21
IUPAC Name4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(F)(c1ccc2c(c1)OCC1N(C(=O)C3CCC(C(=O)O)CC3)CCC21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C29H30F5NO4/c1-27(31,29(32,33)34)20-8-11-22-23(14-20)39-16-24-28(22,15-17-2-9-21(30)10-3-17)12-13-35(24)25(36)18-4-6-19(7-5-18)26(37)38/h2-3,8-11,14,18-19,24H,4-7,12-13,15-16H2,1H3,(H,37,38)
InChIKeyGIDGZEZFOIVLBA-UHFFFAOYSA-N
XLogP5.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.55
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-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-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid (CID 122676022) is 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-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-(1,1,1,2-tetrafluoropropan-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-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid is CC(F)(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-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is GIDGZEZFOIVLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5NO4/c1-27(31,29(32,33)34)20-8-11-22-23(14-20)39-16-24-28(22,15-17-2-9-21(30)10-3-17)12-13-35(24)25(36)18-4-6-19(7-5-18)26(37)38/h2-3,8-11,14,18-19,24H,4-7,12-13,15-16H2,1H3,(H,37,38).
What are the key properties of 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid?
4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 551.55 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122676022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).