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

C27H29ClF4N3PS — CID 177255290

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

N-[2-[3-(2-chloro-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine (PubChem CID 177255290) has the molecular formula C27H29ClF4N3PS and a molecular weight of 570.04 g/mol. Its IUPAC name is N-[2-[3-(2-chloro-4-dimethylphosphanylanilino)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-(2-chloro-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
• PubChem CID: 177255290
• Molecular Formula: C27H29ClF4N3PS
• Molecular Weight: 570.04 g/mol
• Exact Mass: 569.14
• IUPAC Name: N-[2-[3-(2-chloro-4-dimethylphosphanylanilino)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)cc4Cl)sc23)C(F)C1
• InChI: InChI=1S/C27H29ClF4N3PS/c1-35-13-11-23(21(29)16-35)34-24-7-4-6-18-19(15-27(30,31)32)25(37-26(18)24)8-5-12-33-22-10-9-17(36(2)3)14-20(22)28/h4,6-7,9-10,14,21,23,33-34H,11-13,15-16H2,1-3H3
• InChIKey: XDFQCVKHNMUXHK-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.04
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2-chloro-4-dimethylphosphanylanilino)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-(2-chloro-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine (CID 177255290) is N-[2-[3-(2-chloro-4-dimethylphosphanylanilino)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-(2-chloro-4-dimethylphosphanylanilino)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-(2-chloro-4-dimethylphosphanylanilino)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)cc4Cl)sc23)C(F)C1.

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

The InChIKey is XDFQCVKHNMUXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF4N3PS/c1-35-13-11-23(21(29)16-35)34-24-7-4-6-18-19(15-27(30,31)32)25(37-26(18)24)8-5-12-33-22-10-9-17(36(2)3)14-20(22)28/h4,6-7,9-10,14,21,23,33-34H,11-13,15-16H2,1-3H3.

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

N-[2-[3-(2-chloro-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine has a molecular weight of 570.04 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(2-chloro-4-dimethylphosphanylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine is sourced from PubChem (CID 177255290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).