4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide

C31H36F4N4O4S — CID 172535685

About 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide

4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide (PubChem CID 172535685) has the molecular formula C31H36F4N4O4S and a molecular weight of 636.71 g/mol. Its IUPAC name is 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide
• PubChem CID: 172535685
• Molecular Formula: C31H36F4N4O4S
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.24
• IUPAC Name: 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide
• SMILES: COCC(O)CNC(=O)c1ccc(NCC#Cc2sc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3c2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C31H36F4N4O4S/c1-39-13-11-24(23(32)17-39)38-26-7-4-6-21-22(15-31(33,34)35)28(44-29(21)26)8-5-12-36-25-10-9-19(14-27(25)43-3)30(41)37-16-20(40)18-42-2/h4,6-7,9-10,14,20,23-24,36,38,40H,11-13,15-18H2,1-3H3,(H,37,41)/t20?,23-,24+/m0/s1
• InChIKey: CABMUWIPUFXMMI-VXSFFCHMSA-N
• XLogP: 4.67
• TPSA: 95.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
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 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide?

The IUPAC name of 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide (CID 172535685) is 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide.

What is the SMILES notation for 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide?

The canonical SMILES for 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide is COCC(O)CNC(=O)c1ccc(NCC#Cc2sc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3c2CC(F)(F)F)c(OC)c1.

What is the InChIKey of 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide?

The InChIKey is CABMUWIPUFXMMI-VXSFFCHMSA-N. The full InChI is InChI=1S/C31H36F4N4O4S/c1-39-13-11-24(23(32)17-39)38-26-7-4-6-21-22(15-31(33,34)35)28(44-29(21)26)8-5-12-36-25-10-9-19(14-27(25)43-3)30(41)37-16-20(40)18-42-2/h4,6-7,9-10,14,20,23-24,36,38,40H,11-13,15-18H2,1-3H3,(H,37,41)/t20?,23-,24+/m0/s1.

What are the key properties of 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide?

4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide has a molecular weight of 636.71 g/mol, XLogP of 4.67, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide is sourced from PubChem (CID 172535685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).