N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine

C34H43F3N3O3PS — CID 172535542

About N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine

N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine (PubChem CID 172535542) has the molecular formula C34H43F3N3O3PS and a molecular weight of 664.79 g/mol. Its IUPAC name is N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine.

Molecular Properties

• Compound Name: N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine
• PubChem CID: 172535542
• Molecular Formula: C34H43F3N3O3PS
• Molecular Weight: 664.79 g/mol
• Exact Mass: 664.29
• IUPAC Name: N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine
• SMILES: [2H]C([2H])([2H])Oc1cc(P(=O)(CC)CC)ccc1NCC#Cc1sc2c(NC3CCN(C4CCOCC4)CC3)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C34H43F3N3O3PS/c1-4-44(41,5-2)26-11-12-29(31(22-26)42-3)38-17-7-10-32-28(23-34(35,36)37)27-8-6-9-30(33(27)45-32)39-24-13-18-40(19-14-24)25-15-20-43-21-16-25/h6,8-9,11-12,22,24-25,38-39H,4-5,13-21,23H2,1-3H3/i3D3
• InChIKey: NRXGJZBCVYUFLU-HPRDVNIFSA-N
• XLogP: 7.56
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.79
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine?

The IUPAC name of N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine (CID 172535542) is N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine.

What is the SMILES notation for N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine?

The canonical SMILES for N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine is [2H]C([2H])([2H])Oc1cc(P(=O)(CC)CC)ccc1NCC#Cc1sc2c(NC3CCN(C4CCOCC4)CC3)cccc2c1CC(F)(F)F.

What is the InChIKey of N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine?

The InChIKey is NRXGJZBCVYUFLU-HPRDVNIFSA-N. The full InChI is InChI=1S/C34H43F3N3O3PS/c1-4-44(41,5-2)26-11-12-29(31(22-26)42-3)38-17-7-10-32-28(23-34(35,36)37)27-8-6-9-30(33(27)45-32)39-24-13-18-40(19-14-24)25-15-20-43-21-16-25/h6,8-9,11-12,22,24-25,38-39H,4-5,13-21,23H2,1-3H3/i3D3.

What are the key properties of N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine?

N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine has a molecular weight of 664.79 g/mol, XLogP of 7.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[4-diethylphosphoryl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-(oxan-4-yl)piperidin-4-amine is sourced from PubChem (CID 172535542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).