N-[2-[3-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine

C28H31F5N3OPS — CID 177255363

About N-[2-[3-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine

N-[2-[3-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine (PubChem CID 177255363) has the molecular formula C28H31F5N3OPS and a molecular weight of 583.61 g/mol. Its IUPAC name is N-[2-[3-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)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-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
• PubChem CID: 177255363
• Molecular Formula: C28H31F5N3OPS
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.18
• IUPAC Name: N-[2-[3-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
• SMILES: COc1cc(F)c(P(C)C)cc1NCC#Cc1sc2c(NC3CCN(C)CC3F)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C28H31F5N3OPS/c1-36-12-10-21(20(30)16-36)35-22-8-5-7-17-18(15-28(31,32)33)26(39-27(17)22)9-6-11-34-23-14-25(38(3)4)19(29)13-24(23)37-2/h5,7-8,13-14,20-21,34-35H,10-12,15-16H2,1-4H3
• InChIKey: IKCMIXNUKMDGTM-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 36.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)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-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine (CID 177255363) is N-[2-[3-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)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-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)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-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine is COc1cc(F)c(P(C)C)cc1NCC#Cc1sc2c(NC3CCN(C)CC3F)cccc2c1CC(F)(F)F.

What is the InChIKey of N-[2-[3-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine?

The InChIKey is IKCMIXNUKMDGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F5N3OPS/c1-36-12-10-21(20(30)16-36)35-22-8-5-7-17-18(15-28(31,32)33)26(39-27(17)22)9-6-11-34-23-14-25(38(3)4)19(29)13-24(23)37-2/h5,7-8,13-14,20-21,34-35H,10-12,15-16H2,1-4H3.

What are the key properties of N-[2-[3-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine?

N-[2-[3-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine has a molecular weight of 583.61 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(5-dimethylphosphanyl-4-fluoro-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine is sourced from PubChem (CID 177255363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).