[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid

C62H93F5N2O8 — CID 144996474

IUPAC[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid
SMILESCC.CC.CC.CC.CC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CC=C(C(F)(F)F)C4)cc3C3CC3)(C1)C2.Cc1cc(C2CC2)c(OCC23CC=C(CC(C)C2)C3)cc1F.O=CN1CCCC1C(=O)O.O=CO
InChIInChI=1S/C27H33F4NO2.C20H25FO.C6H9NO3.4C2H6.CH2O2/c1-16-7-18-8-17(2)12-26(11-16,13-18)15-34-24-10-23(28)22(9-21(24)19-3-4-19)25(33)32-6-5-20(14-32)27(29,30)31;1-13-7-15-5-6-20(10-13,11-15)12-22-19-9-18(21)14(2)8-17(19)16-3-4-16;8-4-7-3-1-2-5(7)6(9)10;4*1-2;2-1-3/h5,9-10,16-19H,3-4,6-8,11-15H2,1-2H3;5,8-9,13,16H,3-4,6-7,10-12H2,1-2H3;4-5H,1-3H2,(H,9,10);4*1-2H3;1H,(H,2,3)
InChIKeyHOYYFFOHJOFZKF-UHFFFAOYSA-N
MW1089.42 g/mol
LogP15.90
Rot. Bonds11

About [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid

[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid (PubChem CID 144996474) has the molecular formula C62H93F5N2O8 and a molecular weight of 1089.42 g/mol. Its IUPAC name is [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid
PubChem CID144996474
Molecular FormulaC62H93F5N2O8
Molecular Weight1089.42 g/mol
Exact Mass1088.69
IUPAC Name[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid
SMILESCC.CC.CC.CC.CC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CC=C(C(F)(F)F)C4)cc3C3CC3)(C1)C2.Cc1cc(C2CC2)c(OCC23CC=C(CC(C)C2)C3)cc1F.O=CN1CCCC1C(=O)O.O=CO
InChIInChI=1S/C27H33F4NO2.C20H25FO.C6H9NO3.4C2H6.CH2O2/c1-16-7-18-8-17(2)12-26(11-16,13-18)15-34-24-10-23(28)22(9-21(24)19-3-4-19)25(33)32-6-5-20(14-32)27(29,30)31;1-13-7-15-5-6-20(10-13,11-15)12-22-19-9-18(21)14(2)8-17(19)16-3-4-16;8-4-7-3-1-2-5(7)6(9)10;4*1-2;2-1-3/h5,9-10,16-19H,3-4,6-8,11-15H2,1-2H3;5,8-9,13,16H,3-4,6-7,10-12H2,1-2H3;4-5H,1-3H2,(H,9,10);4*1-2H3;1H,(H,2,3)
InChIKeyHOYYFFOHJOFZKF-UHFFFAOYSA-N
XLogP15.90
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.42
LogP ≤ 515.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid?
The IUPAC name of [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid (CID 144996474) is [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid?
The canonical SMILES for [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid is CC.CC.CC.CC.CC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CC=C(C(F)(F)F)C4)cc3C3CC3)(C1)C2.Cc1cc(C2CC2)c(OCC23CC=C(CC(C)C2)C3)cc1F.O=CN1CCCC1C(=O)O.O=CO.
What is the InChIKey of [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid?
The InChIKey is HOYYFFOHJOFZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4NO2.C20H25FO.C6H9NO3.4C2H6.CH2O2/c1-16-7-18-8-17(2)12-26(11-16,13-18)15-34-24-10-23(28)22(9-21(24)19-3-4-19)25(33)32-6-5-20(14-32)27(29,30)31;1-13-7-15-5-6-20(10-13,11-15)12-22-19-9-18(21)14(2)8-17(19)16-3-4-16;8-4-7-3-1-2-5(7)6(9)10;4*1-2;2-1-3/h5,9-10,16-19H,3-4,6-8,11-15H2,1-2H3;5,8-9,13,16H,3-4,6-7,10-12H2,1-2H3;4-5H,1-3H2,(H,9,10);4*1-2H3;1H,(H,2,3).
What are the key properties of [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid?
[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid has a molecular weight of 1089.42 g/mol, XLogP of 15.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]methanone;5-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylbicyclo[3.2.1]oct-1(7)-ene;ethane;formic acid;1-formylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 144996474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).