1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C23H22F6N4O2S — CID 25161700

About 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide

1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 25161700) has the molecular formula C23H22F6N4O2S and a molecular weight of 532.51 g/mol. Its IUPAC name is 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• PubChem CID: 25161700
• Molecular Formula: C23H22F6N4O2S
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.14
• IUPAC Name: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• SMILES: Cc1sc2ncnc(N3CCC(C(=O)Nc4cc(C(F)(F)F)ccc4OCC(F)(F)F)CC3)c2c1C
• InChI: InChI=1S/C23H22F6N4O2S/c1-12-13(2)36-21-18(12)19(30-11-31-21)33-7-5-14(6-8-33)20(34)32-16-9-15(23(27,28)29)3-4-17(16)35-10-22(24,25)26/h3-4,9,11,14H,5-8,10H2,1-2H3,(H,32,34)
• InChIKey: OYGCNPVQKFGLIM-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 25161700) is 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide is Cc1sc2ncnc(N3CCC(C(=O)Nc4cc(C(F)(F)F)ccc4OCC(F)(F)F)CC3)c2c1C.

What is the InChIKey of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The InChIKey is OYGCNPVQKFGLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O2S/c1-12-13(2)36-21-18(12)19(30-11-31-21)33-7-5-14(6-8-33)20(34)32-16-9-15(23(27,28)29)3-4-17(16)35-10-22(24,25)26/h3-4,9,11,14H,5-8,10H2,1-2H3,(H,32,34).

What are the key properties of 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 532.51 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 25161700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).