4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C16H18F3N3S — CID 2576052

About 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2576052) has the molecular formula C16H18F3N3S and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 2576052
• Molecular Formula: C16H18F3N3S
• Molecular Weight: 341.40 g/mol
• Exact Mass: 341.12
• IUPAC Name: 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: FC(F)(F)[C@H]1CCCN(c2ncnc3sc4c(c23)CCCC4)C1
• InChI: InChI=1S/C16H18F3N3S/c17-16(18,19)10-4-3-7-22(8-10)14-13-11-5-1-2-6-12(11)23-15(13)21-9-20-14/h9-10H,1-8H2/t10-/m0/s1
• InChIKey: HTMJJNSCXMVTPQ-JTQLQIEISA-N
• XLogP: 4.35
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.40
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2576052) is 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is FC(F)(F)[C@H]1CCCN(c2ncnc3sc4c(c23)CCCC4)C1.

What is the InChIKey of 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is HTMJJNSCXMVTPQ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18F3N3S/c17-16(18,19)10-4-3-7-22(8-10)14-13-11-5-1-2-6-12(11)23-15(13)21-9-20-14/h9-10H,1-8H2/t10-/m0/s1.

What are the key properties of 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 341.40 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2576052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).