(4R)-3-fluoro-N-[2-[3-[2-methoxy-4-[S-methyl-N-(oxan-4-yl)sulfonimidoyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine

C32H38F4N4O3S2 — CID 172535670

About (4R)-3-fluoro-N-[2-[3-[2-methoxy-4-[S-methyl-N-(oxan-4-yl)sulfonimidoyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine

(4R)-3-fluoro-N-[2-[3-[2-methoxy-4-[S-methyl-N-(oxan-4-yl)sulfonimidoyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (PubChem CID 172535670) has the molecular formula C32H38F4N4O3S2 and a molecular weight of 666.81 g/mol. Its IUPAC name is (4R)-3-fluoro-N-[2-[3-[2-methoxy-4-[S-methyl-N-(oxan-4-yl)sulfonimidoyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: (4R)-3-fluoro-N-[2-[3-[2-methoxy-4-[S-methyl-N-(oxan-4-yl)sulfonimidoyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
• PubChem CID: 172535670
• Molecular Formula: C32H38F4N4O3S2
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.23
• IUPAC Name: (4R)-3-fluoro-N-[2-[3-[2-methoxy-4-[S-methyl-N-(oxan-4-yl)sulfonimidoyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
• SMILES: COc1cc(S(C)(=O)=NC2CCOCC2)ccc1NCC#Cc1sc2c(N[C@@H]3CCN(C)CC3F)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C32H38F4N4O3S2/c1-40-15-11-26(25(33)20-40)38-28-7-4-6-23-24(19-32(34,35)36)30(44-31(23)28)8-5-14-37-27-10-9-22(18-29(27)42-2)45(3,41)39-21-12-16-43-17-13-21/h4,6-7,9-10,18,21,25-26,37-38H,11-17,19-20H2,1-3H3/t25?,26-,45?/m1/s1
• InChIKey: YUYLQNJBMGHYOJ-IJDLTKIBSA-N
• XLogP: 6.57
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-3-fluoro-N-[2-[3-[2-methoxy-4-[S-methyl-N-(oxan-4-yl)sulfonimidoyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

The IUPAC name of (4R)-3-fluoro-N-[2-[3-[2-methoxy-4-[S-methyl-N-(oxan-4-yl)sulfonimidoyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (CID 172535670) is (4R)-3-fluoro-N-[2-[3-[2-methoxy-4-[S-methyl-N-(oxan-4-yl)sulfonimidoyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.

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

The canonical SMILES for (4R)-3-fluoro-N-[2-[3-[2-methoxy-4-[S-methyl-N-(oxan-4-yl)sulfonimidoyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is COc1cc(S(C)(=O)=NC2CCOCC2)ccc1NCC#Cc1sc2c(N[C@@H]3CCN(C)CC3F)cccc2c1CC(F)(F)F.

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

The InChIKey is YUYLQNJBMGHYOJ-IJDLTKIBSA-N. The full InChI is InChI=1S/C32H38F4N4O3S2/c1-40-15-11-26(25(33)20-40)38-28-7-4-6-23-24(19-32(34,35)36)30(44-31(23)28)8-5-14-37-27-10-9-22(18-29(27)42-2)45(3,41)39-21-12-16-43-17-13-21/h4,6-7,9-10,18,21,25-26,37-38H,11-17,19-20H2,1-3H3/t25?,26-,45?/m1/s1.

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

(4R)-3-fluoro-N-[2-[3-[2-methoxy-4-[S-methyl-N-(oxan-4-yl)sulfonimidoyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine has a molecular weight of 666.81 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-fluoro-N-[2-[3-[2-methoxy-4-[S-methyl-N-(oxan-4-yl)sulfonimidoyl]anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 172535670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).