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

C28H30F4N3O3PS — CID 172535812

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

N-[2-[3-[(7-dimethylphosphoryl-1,3-benzodioxol-4-yl)amino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine (PubChem CID 172535812) has the molecular formula C28H30F4N3O3PS and a molecular weight of 595.60 g/mol. Its IUPAC name is N-[2-[3-[(7-dimethylphosphoryl-1,3-benzodioxol-4-yl)amino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: N-[2-[3-[(7-dimethylphosphoryl-1,3-benzodioxol-4-yl)amino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
• PubChem CID: 172535812
• Molecular Formula: C28H30F4N3O3PS
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.17
• IUPAC Name: N-[2-[3-[(7-dimethylphosphoryl-1,3-benzodioxol-4-yl)amino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
• SMILES: CN1CCC(Nc2cccc3c(CC(F)(F)F)c(C#CCNc4ccc(P(C)(C)=O)c5c4OCO5)sc23)C(F)C1
• InChI: InChI=1S/C28H30F4N3O3PS/c1-35-13-11-20(19(29)15-35)34-22-7-4-6-17-18(14-28(30,31)32)24(40-27(17)22)8-5-12-33-21-9-10-23(39(2,3)36)26-25(21)37-16-38-26/h4,6-7,9-10,19-20,33-34H,11-16H2,1-3H3
• InChIKey: YUMVJKOAVGRMMS-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	5.90
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-[(7-dimethylphosphoryl-1,3-benzodioxol-4-yl)amino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine?

The IUPAC name of N-[2-[3-[(7-dimethylphosphoryl-1,3-benzodioxol-4-yl)amino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine (CID 172535812) is N-[2-[3-[(7-dimethylphosphoryl-1,3-benzodioxol-4-yl)amino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine.

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

The canonical SMILES for N-[2-[3-[(7-dimethylphosphoryl-1,3-benzodioxol-4-yl)amino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine is CN1CCC(Nc2cccc3c(CC(F)(F)F)c(C#CCNc4ccc(P(C)(C)=O)c5c4OCO5)sc23)C(F)C1.

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

The InChIKey is YUMVJKOAVGRMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N3O3PS/c1-35-13-11-20(19(29)15-35)34-22-7-4-6-17-18(14-28(30,31)32)24(40-27(17)22)8-5-12-33-21-9-10-23(39(2,3)36)26-25(21)37-16-38-26/h4,6-7,9-10,19-20,33-34H,11-16H2,1-3H3.

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

N-[2-[3-[(7-dimethylphosphoryl-1,3-benzodioxol-4-yl)amino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine has a molecular weight of 595.60 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(7-dimethylphosphoryl-1,3-benzodioxol-4-yl)amino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine is sourced from PubChem (CID 172535812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).