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

C30H32F5NO4 — CID 122676123

IUPAC4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C(=O)N2CCC3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4OCC23)CC1
InChIInChI=1S/C30H32F5NO4/c1-27(26(38)39)11-9-19(10-12-27)25(37)36-14-13-29(16-18-3-6-21(31)7-4-18)22-8-5-20(28(2,32)30(33,34)35)15-23(22)40-17-24(29)36/h3-8,15,19,24H,9-14,16-17H2,1-2H3,(H,38,39)
InChIKeyQTFYNWJVVGQVFA-UHFFFAOYSA-N
MW565.58 g/mol
LogP6.33
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]-1-methylcyclohexane-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]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 122676123) has the molecular formula C30H32F5NO4 and a molecular weight of 565.58 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]-1-methylcyclohexane-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]-1-methylcyclohexane-1-carboxylic acid
PubChem CID122676123
Molecular FormulaC30H32F5NO4
Molecular Weight565.58 g/mol
Exact Mass565.23
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]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C(=O)N2CCC3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4OCC23)CC1
InChIInChI=1S/C30H32F5NO4/c1-27(26(38)39)11-9-19(10-12-27)25(37)36-14-13-29(16-18-3-6-21(31)7-4-18)22-8-5-20(28(2,32)30(33,34)35)15-23(22)40-17-24(29)36/h3-8,15,19,24H,9-14,16-17H2,1-2H3,(H,38,39)
InChIKeyQTFYNWJVVGQVFA-UHFFFAOYSA-N
XLogP6.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 56.33
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]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

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
4-[9b-benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid
CID 122676149
4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122676054
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4,4-difluorocyclohexyl)methanone
CID 122676403
4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122676580
4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid
CID 122676591
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(2-hydroxypropan-2-yl)cyclohexyl]methanone
CID 122676206
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 122676333
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 122676360
4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid
CID 122676029
5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzene-1,3-dicarboxylic acid
CID 122676313
2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide
CID 122676377

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]-1-methylcyclohexane-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]-1-methylcyclohexane-1-carboxylic acid (CID 122676123) 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]-1-methylcyclohexane-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]-1-methylcyclohexane-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]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(C(=O)N2CCC3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4OCC23)CC1.
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]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is QTFYNWJVVGQVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F5NO4/c1-27(26(38)39)11-9-19(10-12-27)25(37)36-14-13-29(16-18-3-6-21(31)7-4-18)22-8-5-20(28(2,32)30(33,34)35)15-23(22)40-17-24(29)36/h3-8,15,19,24H,9-14,16-17H2,1-2H3,(H,38,39).
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]-1-methylcyclohexane-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]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 565.58 g/mol, XLogP of 6.33, 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]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 122676123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).