2-chloro-4-[5-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid

C39H43Cl2F3N8O5S2 — CID 167646909

About 2-chloro-4-[5-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid

2-chloro-4-[5-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 167646909) has the molecular formula C39H43Cl2F3N8O5S2 and a molecular weight of 895.86 g/mol. Its IUPAC name is 2-chloro-4-[5-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[5-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 167646909
• Molecular Formula: C39H43Cl2F3N8O5S2
• Molecular Weight: 895.86 g/mol
• Exact Mass: 894.21
• IUPAC Name: 2-chloro-4-[5-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)c1ccc(-c2nnc(C3=CCN(C(=O)C(C)(C)C)CC3)s2)cc1Cl.CN(C)C(=O)c1ccc(-c2nnc(C3=CCNCC3)s2)cc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H25ClN4O2S.C16H17ClN4OS.C2HF3O2/c1-21(2,3)20(28)26-10-8-13(9-11-26)17-23-24-18(29-17)14-6-7-15(16(22)12-14)19(27)25(4)5;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;3-2(4,5)1(6)7/h6-8,12H,9-11H2,1-5H3;3-5,9,18H,6-8H2,1-2H3;(H,6,7)
• InChIKey: IGBHIDMNLBQMJL-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 161.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.86
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-[5-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid (CID 167646909) is 2-chloro-4-[5-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is IGBHIDMNLBQMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S.C16H17ClN4OS.C2HF3O2/c1-21(2,3)20(28)26-10-8-13(9-11-26)17-23-24-18(29-17)14-6-7-15(16(22)12-14)19(27)25(4)5;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;3-2(4,5)1(6)7/h6-8,12H,9-11H2,1-5H3;3-5,9,18H,6-8H2,1-2H3;(H,6,7).

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

2-chloro-4-[5-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 895.86 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167646909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).