1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one

C23H28F6N6OS — CID 118281366

About 1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one

1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 118281366) has the molecular formula C23H28F6N6OS and a molecular weight of 550.57 g/mol. Its IUPAC name is 1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 118281366
• Molecular Formula: C23H28F6N6OS
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.19
• IUPAC Name: 1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
• SMILES: Cc1ccc(NC2CCN(C(=O)CCN3CCN(c4nnc(C(F)(F)F)s4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C23H28F6N6OS/c1-15-2-3-17(14-18(15)22(24,25)26)30-16-4-8-34(9-5-16)19(36)6-7-33-10-12-35(13-11-33)21-32-31-20(37-21)23(27,28)29/h2-3,14,16,30H,4-13H2,1H3
• InChIKey: IAUPIVALDWIGLP-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one (CID 118281366) is 1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one is Cc1ccc(NC2CCN(C(=O)CCN3CCN(c4nnc(C(F)(F)F)s4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one?

The InChIKey is IAUPIVALDWIGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F6N6OS/c1-15-2-3-17(14-18(15)22(24,25)26)30-16-4-8-34(9-5-16)19(36)6-7-33-10-12-35(13-11-33)21-32-31-20(37-21)23(27,28)29/h2-3,14,16,30H,4-13H2,1H3.

What are the key properties of 1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one?

1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 550.57 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 118281366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).