3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine

C26H25F5N3O2PS — CID 175558189

About 3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine

3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (PubChem CID 175558189) has the molecular formula C26H25F5N3O2PS and a molecular weight of 569.54 g/mol. Its IUPAC name is 3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
• PubChem CID: 175558189
• Molecular Formula: C26H25F5N3O2PS
• Molecular Weight: 569.54 g/mol
• Exact Mass: 569.13
• IUPAC Name: 3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
• SMILES: CN1CCC(Nc2cccc3c(C(F)C(F)F)c(C#CCNc4ccc(P=O)cc4OCF)sc23)C(F)C1
• InChI: InChI=1S/C26H25F5N3O2PS/c1-34-11-9-18(17(28)13-34)33-20-5-2-4-16-23(24(29)26(30)31)22(38-25(16)20)6-3-10-32-19-8-7-15(37-35)12-21(19)36-14-27/h2,4-5,7-8,12,17-18,24,26,32-33H,9-11,13-14H2,1H3
• InChIKey: FWAYVHWFVPADNB-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

The IUPAC name of 3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (CID 175558189) is 3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.

What is the SMILES notation for 3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

The canonical SMILES for 3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is CN1CCC(Nc2cccc3c(C(F)C(F)F)c(C#CCNc4ccc(P=O)cc4OCF)sc23)C(F)C1.

What is the InChIKey of 3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

The InChIKey is FWAYVHWFVPADNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N3O2PS/c1-34-11-9-18(17(28)13-34)33-20-5-2-4-16-23(24(29)26(30)31)22(38-25(16)20)6-3-10-32-19-8-7-15(37-35)12-21(19)36-14-27/h2,4-5,7-8,12,17-18,24,26,32-33H,9-11,13-14H2,1H3.

What are the key properties of 3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine has a molecular weight of 569.54 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 175558189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).