4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one

C34H35F7N4O5S — CID 172535518

About 4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one

4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one (PubChem CID 172535518) has the molecular formula C34H35F7N4O5S and a molecular weight of 744.73 g/mol. Its IUPAC name is 4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one.

Molecular Properties

• Compound Name: 4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one
• PubChem CID: 172535518
• Molecular Formula: C34H35F7N4O5S
• Molecular Weight: 744.73 g/mol
• Exact Mass: 744.22
• IUPAC Name: 4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one
• SMILES: O=C1OCC(CN2CCC(Nc3cccc4c(CC(F)(F)F)c(C#CCNc5cc(F)c(N6CCOCC6)cc5OCC(F)(F)F)sc34)CC2)O1
• InChI: InChI=1S/C34H35F7N4O5S/c35-25-15-27(29(49-20-34(39,40)41)16-28(25)45-11-13-47-14-12-45)42-8-2-5-30-24(17-33(36,37)38)23-3-1-4-26(31(23)51-30)43-21-6-9-44(10-7-21)18-22-19-48-32(46)50-22/h1,3-4,15-16,21-22,42-43H,6-14,17-20H2
• InChIKey: NHSZMCOEPQNVNX-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 84.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.73
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one?

The IUPAC name of 4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one (CID 172535518) is 4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one.

What is the SMILES notation for 4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one?

The canonical SMILES for 4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one is O=C1OCC(CN2CCC(Nc3cccc4c(CC(F)(F)F)c(C#CCNc5cc(F)c(N6CCOCC6)cc5OCC(F)(F)F)sc34)CC2)O1.

What is the InChIKey of 4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one?

The InChIKey is NHSZMCOEPQNVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F7N4O5S/c35-25-15-27(29(49-20-34(39,40)41)16-28(25)45-11-13-47-14-12-45)42-8-2-5-30-24(17-33(36,37)38)23-3-1-4-26(31(23)51-30)43-21-6-9-44(10-7-21)18-22-19-48-32(46)50-22/h1,3-4,15-16,21-22,42-43H,6-14,17-20H2.

What are the key properties of 4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one?

4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one has a molecular weight of 744.73 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-[3-[5-fluoro-4-morpholin-4-yl-2-(2,2,2-trifluoroethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 172535518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).