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

C27H29F5N3PS — CID 177255339

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

(3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-fluoroanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine (PubChem CID 177255339) has the molecular formula C27H29F5N3PS and a molecular weight of 553.58 g/mol. Its IUPAC name is (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-fluoroanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-fluoroanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
• PubChem CID: 177255339
• Molecular Formula: C27H29F5N3PS
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.17
• IUPAC Name: (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-fluoroanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine
• SMILES: CN1CC[C@@H](Nc2cccc3c(CC(F)(F)F)c(C#CCNc4ccc(P(C)C)cc4F)sc23)[C@@H](F)C1
• InChI: InChI=1S/C27H29F5N3PS/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/t21-,23+/m0/s1
• InChIKey: AVXPOLNYOHMJKL-JTHBVZDNSA-N
• XLogP: 6.43
• 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	553.58
LogP ≤ 5	6.43
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 (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-fluoroanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine?

The IUPAC name of (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-fluoroanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine (CID 177255339) is (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-fluoroanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine.

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

The canonical SMILES for (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-fluoroanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine is CN1CC[C@@H](Nc2cccc3c(CC(F)(F)F)c(C#CCNc4ccc(P(C)C)cc4F)sc23)[C@@H](F)C1.

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

The InChIKey is AVXPOLNYOHMJKL-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H29F5N3PS/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/t21-,23+/m0/s1.

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

(3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-fluoroanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine has a molecular weight of 553.58 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[2-[3-(4-dimethylphosphanyl-2-fluoroanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoro-1-methylpiperidin-4-amine is sourced from PubChem (CID 177255339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).