cyclopent-3-en-1-ol;6,6-difluorobicyclo[3.1.0]hexan-3-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;6,6-difluoro-2-(2,2,2-trifluoroacetyl)bicyclo[3.1.0]hexan-3-one;ethyl 3-aminopropanoate;bis(ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate

C95H89F32N11O16 — CID 159052547

About cyclopent-3-en-1-ol;6,6-difluorobicyclo[3.1.0]hexan-3-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;6,6-difluoro-2-(2,2,2-trifluoroacetyl)bicyclo[3.1.0]hexan-3-one;ethyl 3-aminopropanoate;bis(ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate

cyclopent-3-en-1-ol;6,6-difluorobicyclo[3.1.0]hexan-3-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;6,6-difluoro-2-(2,2,2-trifluoroacetyl)bicyclo[3.1.0]hexan-3-one;ethyl 3-aminopropanoate;bis(ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate (PubChem CID 159052547) has the molecular formula C95H89F32N11O16 and a molecular weight of 2248.75 g/mol. Its IUPAC name is cyclopent-3-en-1-ol;6,6-difluorobicyclo[3.1.0]hexan-3-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;6,6-difluoro-2-(2,2,2-trifluoroacetyl)bicyclo[3.1.0]hexan-3-one;ethyl 3-aminopropanoate;bis(ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: cyclopent-3-en-1-ol;6,6-difluorobicyclo[3.1.0]hexan-3-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;6,6-difluoro-2-(2,2,2-trifluoroacetyl)bicyclo[3.1.0]hexan-3-one;ethyl 3-aminopropanoate;bis(ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate
• PubChem CID: 159052547
• Molecular Formula: C95H89F32N11O16
• Molecular Weight: 2248.75 g/mol
• Exact Mass: 2247.60
• IUPAC Name: cyclopent-3-en-1-ol;6,6-difluorobicyclo[3.1.0]hexan-3-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;6,6-difluoro-2-(2,2,2-trifluoroacetyl)bicyclo[3.1.0]hexan-3-one;ethyl 3-aminopropanoate;bis(ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate
• SMILES: CCOC(=O)C(F)(F)F.CCOC(=O)CCN.CCOC(=O)Cn1nc(C(F)(F)F)c2c1CC1C2C1(F)F.CCOC(=O)Cn1nc(C(F)(F)F)c2c1CC1C2C1(F)F.CCOC(=O)Cn1nc(C(F)(F)F)c2cc(F)ccc21.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CC2C3C2(F)F)Cc2cc(F)cc(F)c2)ccc1F.O=C1CC2C(C1)C2(F)F.O=C1CC2C(C1C(=O)C(F)(F)F)C2(F)F.OC1CC=CC1
• InChI: InChI=1S/C31H22F8N4O2.2C12H11F5N2O2.C12H10F4N2O2.C8H5F5O2.C6H6F2O.C5H11NO2.C5H8O.C4H5F3O2/c32-17-7-14(8-18(33)11-17)6-16(27-20(2-1-5-41-27)15-3-4-23(34)21(10-15)29(40)45)9-19(44)13-43-24-12-22-26(30(22,35)36)25(24)28(42-43)31(37,38)39;2*1-2-21-7(20)4-19-6-3-5-9(11(5,13)14)8(6)10(18-19)12(15,16)17;1-2-20-10(19)6-18-9-4-3-7(13)5-8(9)11(17-18)12(14,15)16;9-7(10)2-1-3(14)4(5(2)7)6(15)8(11,12)13;7-6(8)4-1-3(9)2-5(4)6;1-2-8-5(7)3-4-6;6-5-3-1-2-4-5;1-2-9-3(8)4(5,6)7/h1-5,7-8,10-11,16,22,26H,6,9,12-13H2,(H2,40,45);2*5,9H,2-4H2,1H3;3-5H,2,6H2,1H3;2,4-5H,1H2;4-5H,1-2H2;2-4,6H2,1H3;1-2,5-6H,3-4H2;2H2,1H3/t16-,22?,26?;;;;;;;;/m1......../s1
• InChIKey: JXLHVHBKJOFXJG-XLVJQAAGSA-N
• XLogP: 18.39
• TPSA: 373.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2248.75
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopent-3-en-1-ol;6,6-difluorobicyclo[3.1.0]hexan-3-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;6,6-difluoro-2-(2,2,2-trifluoroacetyl)bicyclo[3.1.0]hexan-3-one;ethyl 3-aminopropanoate;bis(ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate?

The IUPAC name of cyclopent-3-en-1-ol;6,6-difluorobicyclo[3.1.0]hexan-3-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;6,6-difluoro-2-(2,2,2-trifluoroacetyl)bicyclo[3.1.0]hexan-3-one;ethyl 3-aminopropanoate;bis(ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate (CID 159052547) is cyclopent-3-en-1-ol;6,6-difluorobicyclo[3.1.0]hexan-3-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;6,6-difluoro-2-(2,2,2-trifluoroacetyl)bicyclo[3.1.0]hexan-3-one;ethyl 3-aminopropanoate;bis(ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate.

What is the SMILES notation for cyclopent-3-en-1-ol;6,6-difluorobicyclo[3.1.0]hexan-3-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;6,6-difluoro-2-(2,2,2-trifluoroacetyl)bicyclo[3.1.0]hexan-3-one;ethyl 3-aminopropanoate;bis(ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate?

The canonical SMILES for cyclopent-3-en-1-ol;6,6-difluorobicyclo[3.1.0]hexan-3-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;6,6-difluoro-2-(2,2,2-trifluoroacetyl)bicyclo[3.1.0]hexan-3-one;ethyl 3-aminopropanoate;bis(ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate is CCOC(=O)C(F)(F)F.CCOC(=O)CCN.CCOC(=O)Cn1nc(C(F)(F)F)c2c1CC1C2C1(F)F.CCOC(=O)Cn1nc(C(F)(F)F)c2c1CC1C2C1(F)F.CCOC(=O)Cn1nc(C(F)(F)F)c2cc(F)ccc21.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CC2C3C2(F)F)Cc2cc(F)cc(F)c2)ccc1F.O=C1CC2C(C1)C2(F)F.O=C1CC2C(C1C(=O)C(F)(F)F)C2(F)F.OC1CC=CC1.

What is the InChIKey of cyclopent-3-en-1-ol;6,6-difluorobicyclo[3.1.0]hexan-3-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;6,6-difluoro-2-(2,2,2-trifluoroacetyl)bicyclo[3.1.0]hexan-3-one;ethyl 3-aminopropanoate;bis(ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate?

The InChIKey is JXLHVHBKJOFXJG-XLVJQAAGSA-N. The full InChI is InChI=1S/C31H22F8N4O2.2C12H11F5N2O2.C12H10F4N2O2.C8H5F5O2.C6H6F2O.C5H11NO2.C5H8O.C4H5F3O2/c32-17-7-14(8-18(33)11-17)6-16(27-20(2-1-5-41-27)15-3-4-23(34)21(10-15)29(40)45)9-19(44)13-43-24-12-22-26(30(22,35)36)25(24)28(42-43)31(37,38)39;2*1-2-21-7(20)4-19-6-3-5-9(11(5,13)14)8(6)10(18-19)12(15,16)17;1-2-20-10(19)6-18-9-4-3-7(13)5-8(9)11(17-18)12(14,15)16;9-7(10)2-1-3(14)4(5(2)7)6(15)8(11,12)13;7-6(8)4-1-3(9)2-5(4)6;1-2-8-5(7)3-4-6;6-5-3-1-2-4-5;1-2-9-3(8)4(5,6)7/h1-5,7-8,10-11,16,22,26H,6,9,12-13H2,(H2,40,45);2*5,9H,2-4H2,1H3;3-5H,2,6H2,1H3;2,4-5H,1H2;4-5H,1-2H2;2-4,6H2,1H3;1-2,5-6H,3-4H2;2H2,1H3/t16-,22?,26?;;;;;;;;/m1......../s1.

What are the key properties of cyclopent-3-en-1-ol;6,6-difluorobicyclo[3.1.0]hexan-3-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;6,6-difluoro-2-(2,2,2-trifluoroacetyl)bicyclo[3.1.0]hexan-3-one;ethyl 3-aminopropanoate;bis(ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate?

cyclopent-3-en-1-ol;6,6-difluorobicyclo[3.1.0]hexan-3-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;6,6-difluoro-2-(2,2,2-trifluoroacetyl)bicyclo[3.1.0]hexan-3-one;ethyl 3-aminopropanoate;bis(ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate has a molecular weight of 2248.75 g/mol, XLogP of 18.39, 23 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopent-3-en-1-ol;6,6-difluorobicyclo[3.1.0]hexan-3-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;6,6-difluoro-2-(2,2,2-trifluoroacetyl)bicyclo[3.1.0]hexan-3-one;ethyl 3-aminopropanoate;bis(ethyl 2-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate);ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 159052547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).