tert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate

C81H71F10N3O11 — CID 158435454

IUPACtert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
SMILESC#CCc1ccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)cc1.CC(=O)c1ccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cc(F)cc3F)c2)cc1F.COc1cc(F)ccc1-c1cccc(N(CC(=O)OC(C)(C)C)C(=O)c2c(F)cc(F)cc2F)c1
InChIInChI=1S/C28H25F2NO3.C27H23F4NO4.C26H23F4NO4/c1-5-8-19-13-15-20(16-14-19)21-9-6-10-22(17-21)31(18-25(32)34-28(2,3)4)27(33)26-23(29)11-7-12-24(26)30;1-15(33)20-9-8-17(11-21(20)29)16-6-5-7-19(10-16)32(14-24(34)36-27(2,3)4)26(35)25-22(30)12-18(28)13-23(25)31;1-26(2,3)35-23(32)14-31(25(33)24-20(29)11-17(28)12-21(24)30)18-7-5-6-15(10-18)19-9-8-16(27)13-22(19)34-4/h1,6-7,9-17H,8,18H2,2-4H3;5-13H,14H2,1-4H3;5-13H,14H2,1-4H3
InChIKeyHCEAZPOQCNCNGY-UHFFFAOYSA-N
MW1452.45 g/mol
LogP17.80
Rot. Bonds18

About tert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate

tert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate (PubChem CID 158435454) has the molecular formula C81H71F10N3O11 and a molecular weight of 1452.45 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
PubChem CID158435454
Molecular FormulaC81H71F10N3O11
Molecular Weight1452.45 g/mol
Exact Mass1451.49
IUPAC Nametert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
SMILESC#CCc1ccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)cc1.CC(=O)c1ccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cc(F)cc3F)c2)cc1F.COc1cc(F)ccc1-c1cccc(N(CC(=O)OC(C)(C)C)C(=O)c2c(F)cc(F)cc2F)c1
InChIInChI=1S/C28H25F2NO3.C27H23F4NO4.C26H23F4NO4/c1-5-8-19-13-15-20(16-14-19)21-9-6-10-22(17-21)31(18-25(32)34-28(2,3)4)27(33)26-23(29)11-7-12-24(26)30;1-15(33)20-9-8-17(11-21(20)29)16-6-5-7-19(10-16)32(14-24(34)36-27(2,3)4)26(35)25-22(30)12-18(28)13-23(25)31;1-26(2,3)35-23(32)14-31(25(33)24-20(29)11-17(28)12-21(24)30)18-7-5-6-15(10-18)19-9-8-16(27)13-22(19)34-4/h1,6-7,9-17H,8,18H2,2-4H3;5-13H,14H2,1-4H3;5-13H,14H2,1-4H3
InChIKeyHCEAZPOQCNCNGY-UHFFFAOYSA-N
XLogP17.80
TPSA166.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.45
LogP ≤ 517.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate (CID 158435454) is tert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate is C#CCc1ccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)cc1.CC(=O)c1ccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cc(F)cc3F)c2)cc1F.COc1cc(F)ccc1-c1cccc(N(CC(=O)OC(C)(C)C)C(=O)c2c(F)cc(F)cc2F)c1.
What is the InChIKey of tert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate?
The InChIKey is HCEAZPOQCNCNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO3.C27H23F4NO4.C26H23F4NO4/c1-5-8-19-13-15-20(16-14-19)21-9-6-10-22(17-21)31(18-25(32)34-28(2,3)4)27(33)26-23(29)11-7-12-24(26)30;1-15(33)20-9-8-17(11-21(20)29)16-6-5-7-19(10-16)32(14-24(34)36-27(2,3)4)26(35)25-22(30)12-18(28)13-23(25)31;1-26(2,3)35-23(32)14-31(25(33)24-20(29)11-17(28)12-21(24)30)18-7-5-6-15(10-18)19-9-8-16(27)13-22(19)34-4/h1,6-7,9-17H,8,18H2,2-4H3;5-13H,14H2,1-4H3;5-13H,14H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate?
tert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate has a molecular weight of 1452.45 g/mol, XLogP of 17.80, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate is sourced from PubChem (CID 158435454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).