2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid;(2,2,2-trifluoro-1-hydroxy-1-phenylethyl) formate

C52H47Cl2F9N8O9S2 — CID 167695816

About 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid;(2,2,2-trifluoro-1-hydroxy-1-phenylethyl) formate

2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid;(2,2,2-trifluoro-1-hydroxy-1-phenylethyl) formate (PubChem CID 167695816) has the molecular formula C52H47Cl2F9N8O9S2 and a molecular weight of 1234.02 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid;(2,2,2-trifluoro-1-hydroxy-1-phenylethyl) formate.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid;(2,2,2-trifluoro-1-hydroxy-1-phenylethyl) formate
• PubChem CID: 167695816
• Molecular Formula: C52H47Cl2F9N8O9S2
• Molecular Weight: 1234.02 g/mol
• Exact Mass: 1232.21
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid;(2,2,2-trifluoro-1-hydroxy-1-phenylethyl) formate
• SMILES: CN(C)C(=O)c1ccc(-c2nnc(C3=CCN(C(=O)C(O)(c4ccccc4)C(F)(F)F)CC3)s2)cc1Cl.CN(C)C(=O)c1ccc(-c2nnc(C3=CCNCC3)s2)cc1Cl.O=C(O)C(F)(F)F.O=COC(O)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C25H22ClF3N4O3S.C16H17ClN4OS.C9H7F3O3.C2HF3O2/c1-32(2)22(34)18-9-8-16(14-19(18)26)21-31-30-20(37-21)15-10-12-33(13-11-15)23(35)24(36,25(27,28)29)17-6-4-3-5-7-17;1-21(2)16(22)12-4-3-11(9-13(12)17)15-20-19-14(23-15)10-5-7-18-8-6-10;10-9(11,12)8(14,15-6-13)7-4-2-1-3-5-7;3-2(4,5)1(6)7/h3-10,14,36H,11-13H2,1-2H3;3-5,9,18H,6-8H2,1-2H3;1-6,14H;(H,6,7)
• InChIKey: UWWBUQCVNICVKA-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 228.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.02
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid;(2,2,2-trifluoro-1-hydroxy-1-phenylethyl) formate?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid;(2,2,2-trifluoro-1-hydroxy-1-phenylethyl) formate (CID 167695816) is 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid;(2,2,2-trifluoro-1-hydroxy-1-phenylethyl) formate.

What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid;(2,2,2-trifluoro-1-hydroxy-1-phenylethyl) formate?

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid;(2,2,2-trifluoro-1-hydroxy-1-phenylethyl) formate is CN(C)C(=O)c1ccc(-c2nnc(C3=CCN(C(=O)C(O)(c4ccccc4)C(F)(F)F)CC3)s2)cc1Cl.CN(C)C(=O)c1ccc(-c2nnc(C3=CCNCC3)s2)cc1Cl.O=C(O)C(F)(F)F.O=COC(O)(c1ccccc1)C(F)(F)F.

What is the InChIKey of 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid;(2,2,2-trifluoro-1-hydroxy-1-phenylethyl) formate?

The InChIKey is UWWBUQCVNICVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O3S.C16H17ClN4OS.C9H7F3O3.C2HF3O2/c1-32(2)22(34)18-9-8-16(14-19(18)26)21-31-30-20(37-21)15-10-12-33(13-11-15)23(35)24(36,25(27,28)29)17-6-4-3-5-7-17;1-21(2)16(22)12-4-3-11(9-13(12)17)15-20-19-14(23-15)10-5-7-18-8-6-10;10-9(11,12)8(14,15-6-13)7-4-2-1-3-5-7;3-2(4,5)1(6)7/h3-10,14,36H,11-13H2,1-2H3;3-5,9,18H,6-8H2,1-2H3;1-6,14H;(H,6,7).

What are the key properties of 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid;(2,2,2-trifluoro-1-hydroxy-1-phenylethyl) formate?

2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid;(2,2,2-trifluoro-1-hydroxy-1-phenylethyl) formate has a molecular weight of 1234.02 g/mol, XLogP of 9.76, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid;(2,2,2-trifluoro-1-hydroxy-1-phenylethyl) formate is sourced from PubChem (CID 167695816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).