(3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-ethyl-3-fluoropiperidin-4-amine

C29H34F4N3OPS — CID 177255405

About (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-ethyl-3-fluoropiperidin-4-amine

(3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-ethyl-3-fluoropiperidin-4-amine (PubChem CID 177255405) has the molecular formula C29H34F4N3OPS and a molecular weight of 579.64 g/mol. Its IUPAC name is (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-ethyl-3-fluoropiperidin-4-amine.

Molecular Properties

• Compound Name: (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-ethyl-3-fluoropiperidin-4-amine
• PubChem CID: 177255405
• Molecular Formula: C29H34F4N3OPS
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.21
• IUPAC Name: (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-ethyl-3-fluoropiperidin-4-amine
• SMILES: CCN1CC[C@@H](Nc2cccc3c(CC(F)(F)F)c(C#CCNc4ccc(P(C)C)cc4OC)sc23)[C@@H](F)C1
• InChI: InChI=1S/C29H34F4N3OPS/c1-5-36-15-13-23(22(30)18-36)35-25-9-6-8-20-21(17-29(31,32)33)27(39-28(20)25)10-7-14-34-24-12-11-19(38(3)4)16-26(24)37-2/h6,8-9,11-12,16,22-23,34-35H,5,13-15,17-18H2,1-4H3/t22-,23+/m0/s1
• InChIKey: NVJZONCXIKCKLM-XZOQPEGZSA-N
• XLogP: 6.69
• TPSA: 36.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	6.69
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 (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-ethyl-3-fluoropiperidin-4-amine?

The IUPAC name of (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-ethyl-3-fluoropiperidin-4-amine (CID 177255405) is (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-ethyl-3-fluoropiperidin-4-amine.

What is the SMILES notation for (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-ethyl-3-fluoropiperidin-4-amine?

The canonical SMILES for (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-ethyl-3-fluoropiperidin-4-amine is CCN1CC[C@@H](Nc2cccc3c(CC(F)(F)F)c(C#CCNc4ccc(P(C)C)cc4OC)sc23)[C@@H](F)C1.

What is the InChIKey of (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-ethyl-3-fluoropiperidin-4-amine?

The InChIKey is NVJZONCXIKCKLM-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H34F4N3OPS/c1-5-36-15-13-23(22(30)18-36)35-25-9-6-8-20-21(17-29(31,32)33)27(39-28(20)25)10-7-14-34-24-12-11-19(38(3)4)16-26(24)37-2/h6,8-9,11-12,16,22-23,34-35H,5,13-15,17-18H2,1-4H3/t22-,23+/m0/s1.

What are the key properties of (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-ethyl-3-fluoropiperidin-4-amine?

(3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-ethyl-3-fluoropiperidin-4-amine has a molecular weight of 579.64 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-ethyl-3-fluoropiperidin-4-amine is sourced from PubChem (CID 177255405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).