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

C60H64F10N2O8 — CID 161100535

IUPACtrans-(1R,2R)-4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-2-methylcyclohexane-1-carboxylic acid
SMILESC[C@@H]1CC(C(=O)N2CCC3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4OCC23)CC[C@H]1C(=O)O.C[C@@H]1CC(C(=O)N2CCC3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4OCC23)CC[C@H]1C(=O)O
InChIInChI=1S/2C30H32F5NO4/c2*1-17-13-19(5-9-22(17)27(38)39)26(37)36-12-11-29(15-18-3-7-21(31)8-4-18)23-10-6-20(28(2,32)30(33,34)35)14-24(23)40-16-25(29)36/h2*3-4,6-8,10,14,17,19,22,25H,5,9,11-13,15-16H2,1-2H3,(H,38,39)/t2*17-,19?,22-,25?,28?,29?/m11/s1
InChIKeyUIIYAMRZMLHWMY-NGZMUFLVSA-N
MW1131.16 g/mol
LogP12.37
Rot. Bonds10

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

trans-(1R,2R)-4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 161100535) has the molecular formula C60H64F10N2O8 and a molecular weight of 1131.16 g/mol. Its IUPAC name is trans-(1R,2R)-4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-2-methylcyclohexane-1-carboxylic acid
PubChem CID161100535
Molecular FormulaC60H64F10N2O8
Molecular Weight1131.16 g/mol
Exact Mass1130.45
IUPAC Nametrans-(1R,2R)-4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-2-methylcyclohexane-1-carboxylic acid
SMILESC[C@@H]1CC(C(=O)N2CCC3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4OCC23)CC[C@H]1C(=O)O.C[C@@H]1CC(C(=O)N2CCC3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4OCC23)CC[C@H]1C(=O)O
InChIInChI=1S/2C30H32F5NO4/c2*1-17-13-19(5-9-22(17)27(38)39)26(37)36-12-11-29(15-18-3-7-21(31)8-4-18)23-10-6-20(28(2,32)30(33,34)35)14-24(23)40-16-25(29)36/h2*3-4,6-8,10,14,17,19,22,25H,5,9,11-13,15-16H2,1-2H3,(H,38,39)/t2*17-,19?,22-,25?,28?,29?/m11/s1
InChIKeyUIIYAMRZMLHWMY-NGZMUFLVSA-N
XLogP12.37
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.16
LogP ≤ 512.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone
CID 22856111
6-[9b-[(4-Fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid
CID 122675867
1-[4-[9b-[(4-Fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone
CID 122676020
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
4-[9b-[(4-Fluorophenyl)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 122676023
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
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
4-[9b-[(4-Chlorophenyl)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 122676043
1-[4-[9b-[(4-Methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]piperidin-1-yl]ethanone
CID 122676051
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
4-[9b-[(4-Methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid
CID 122676055
4-[9b-[(4-Methylphenyl)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 122676057

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-2-methylcyclohexane-1-carboxylic acid (CID 161100535) is trans-(1R,2R)-4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-2-methylcyclohexane-1-carboxylic acid is C[C@@H]1CC(C(=O)N2CCC3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4OCC23)CC[C@H]1C(=O)O.C[C@@H]1CC(C(=O)N2CCC3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4OCC23)CC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is UIIYAMRZMLHWMY-NGZMUFLVSA-N. The full InChI is InChI=1S/2C30H32F5NO4/c2*1-17-13-19(5-9-22(17)27(38)39)26(37)36-12-11-29(15-18-3-7-21(31)8-4-18)23-10-6-20(28(2,32)30(33,34)35)14-24(23)40-16-25(29)36/h2*3-4,6-8,10,14,17,19,22,25H,5,9,11-13,15-16H2,1-2H3,(H,38,39)/t2*17-,19?,22-,25?,28?,29?/m11/s1.
What are the key properties of trans-(1R,2R)-4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-2-methylcyclohexane-1-carboxylic acid?
trans-(1R,2R)-4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 1131.16 g/mol, XLogP of 12.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 161100535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).