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

C34H35F4N5O5S — CID 172536021

About 4-[[4-[[2-[3-[5-fluoro-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]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-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one (PubChem CID 172536021) has the molecular formula C34H35F4N5O5S and a molecular weight of 701.74 g/mol. Its IUPAC name is 4-[[4-[[2-[3-[5-fluoro-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]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-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one
• PubChem CID: 172536021
• Molecular Formula: C34H35F4N5O5S
• Molecular Weight: 701.74 g/mol
• Exact Mass: 701.23
• IUPAC Name: 4-[[4-[[2-[3-[5-fluoro-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one
• SMILES: [C-]#[N+]COc1cc(N2CCOCC2)c(F)cc1NCC#Cc1sc2c(NC3CCN(CC4COC(=O)O4)CC3)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C34H35F4N5O5S/c1-39-21-47-30-17-29(43-12-14-45-15-13-43)26(35)16-28(30)40-9-3-6-31-25(18-34(36,37)38)24-4-2-5-27(32(24)49-31)41-22-7-10-42(11-8-22)19-23-20-46-33(44)48-23/h2,4-5,16-17,22-23,40-41H,7-15,18-21H2
• InChIKey: RCRYNOGTURWDMH-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 88.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.74
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-[3-[5-fluoro-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]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-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one (CID 172536021) is 4-[[4-[[2-[3-[5-fluoro-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]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-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]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-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]amino]piperidin-1-yl]methyl]-1,3-dioxolan-2-one is [C-]#[N+]COc1cc(N2CCOCC2)c(F)cc1NCC#Cc1sc2c(NC3CCN(CC4COC(=O)O4)CC3)cccc2c1CC(F)(F)F.

What is the InChIKey of 4-[[4-[[2-[3-[5-fluoro-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]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 RCRYNOGTURWDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F4N5O5S/c1-39-21-47-30-17-29(43-12-14-45-15-13-43)26(35)16-28(30)40-9-3-6-31-25(18-34(36,37)38)24-4-2-5-27(32(24)49-31)41-22-7-10-42(11-8-22)19-23-20-46-33(44)48-23/h2,4-5,16-17,22-23,40-41H,7-15,18-21H2.

What are the key properties of 4-[[4-[[2-[3-[5-fluoro-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]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-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]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 701.74 g/mol, XLogP of 6.11, 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-2-(isocyanomethoxy)-4-morpholin-4-ylanilino]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 172536021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).