tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid

C60H60F8N4O10 — CID 160558883

About tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid

tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid (PubChem CID 160558883) has the molecular formula C60H60F8N4O10 and a molecular weight of 1149.14 g/mol. Its IUPAC name is tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid
• PubChem CID: 160558883
• Molecular Formula: C60H60F8N4O10
• Molecular Weight: 1149.14 g/mol
• Exact Mass: 1148.42
• IUPAC Name: tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid
• SMILES: COc1cc(NC(C(=O)N2CCc3ccc(C(F)(F)F)cc32)c2ccc(F)cc2)cc(OCCCC(=O)O)c1.COc1cc(NC(C(=O)N2CCc3ccc(C(F)(F)F)cc32)c2ccc(F)cc2)cc(OCCCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C32H34F4N2O5.C28H26F4N2O5/c1-31(2,3)43-28(39)6-5-15-42-26-18-24(17-25(19-26)41-4)37-29(21-8-11-23(33)12-9-21)30(40)38-14-13-20-7-10-22(16-27(20)38)32(34,35)36;1-38-22-14-21(15-23(16-22)39-12-2-3-25(35)36)33-26(18-5-8-20(29)9-6-18)27(37)34-11-10-17-4-7-19(13-24(17)34)28(30,31)32/h7-12,16-19,29,37H,5-6,13-15H2,1-4H3;4-9,13-16,26,33H,2-3,10-12H2,1H3,(H,35,36)
• InChIKey: QZAXQKXAWQVALJ-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 165.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.14
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid?

The IUPAC name of tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid (CID 160558883) is tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid.

What is the SMILES notation for tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid?

The canonical SMILES for tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid is COc1cc(NC(C(=O)N2CCc3ccc(C(F)(F)F)cc32)c2ccc(F)cc2)cc(OCCCC(=O)O)c1.COc1cc(NC(C(=O)N2CCc3ccc(C(F)(F)F)cc32)c2ccc(F)cc2)cc(OCCCC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid?

The InChIKey is QZAXQKXAWQVALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N2O5.C28H26F4N2O5/c1-31(2,3)43-28(39)6-5-15-42-26-18-24(17-25(19-26)41-4)37-29(21-8-11-23(33)12-9-21)30(40)38-14-13-20-7-10-22(16-27(20)38)32(34,35)36;1-38-22-14-21(15-23(16-22)39-12-2-3-25(35)36)33-26(18-5-8-20(29)9-6-18)27(37)34-11-10-17-4-7-19(13-24(17)34)28(30,31)32/h7-12,16-19,29,37H,5-6,13-15H2,1-4H3;4-9,13-16,26,33H,2-3,10-12H2,1H3,(H,35,36).

What are the key properties of tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid?

tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid has a molecular weight of 1149.14 g/mol, XLogP of 12.94, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate;4-[3-[[1-(4-fluorophenyl)-2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 160558883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).