2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
C48H53Cl2F7N8O7S2 — CID 167565669
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1ccc(-c2nnc(C3=CCN(C(=O)C4CCC(F)(F)CC4)CC3)s2)cc1Cl.CN(C)C(=O)c1ccc(-c2nnc(C3=CCNCC3)s2)cc1Cl.O=C(O)C(F)(F)F.O=C(O)C1CCC(F)(F)CC1
InChIInChI=1S/C23H25ClF2N4O2S.C16H17ClN4OS.C7H10F2O2.C2HF3O2/c1-29(2)22(32)17-4-3-16(13-18(17)24)20-28-27-19(33-20)14-7-11-30(12-8-14)21(31)15-5-9-23(25,26)10-6-15;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;8-7(9)3-1-5(2-4-7)6(10)11;3-2(4,5)1(6)7/h3-4,7,13,15H,5-6,8-12H2,1-2H3;3-5,9,18H,6-8H2,1-2H3;5H,1-4H2,(H,10,11);(H,6,7)
InChIKeyRLIDFKBIYIQHEF-UHFFFAOYSA-N
MW1122.03 g/mol
LogP10.47
Rot. Bonds8
About 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167565669) has the molecular formula C48H53Cl2F7N8O7S2 and a molecular weight of 1122.03 g/mol. Its IUPAC name is 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
Molecular Properties
| Compound Name | 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid |
|---|---|
| PubChem CID | 167565669 |
| Molecular Formula | C48H53Cl2F7N8O7S2 |
| Molecular Weight | 1122.03 g/mol |
| Exact Mass | 1120.27 |
| IUPAC Name | 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid |
| SMILES | CN(C)C(=O)c1ccc(-c2nnc(C3=CCN(C(=O)C4CCC(F)(F)CC4)CC3)s2)cc1Cl.CN(C)C(=O)c1ccc(-c2nnc(C3=CCNCC3)s2)cc1Cl.O=C(O)C(F)(F)F.O=C(O)C1CCC(F)(F)CC1 |
| InChI | InChI=1S/C23H25ClF2N4O2S.C16H17ClN4OS.C7H10F2O2.C2HF3O2/c1-29(2)22(32)17-4-3-16(13-18(17)24)20-28-27-19(33-20)14-7-11-30(12-8-14)21(31)15-5-9-23(25,26)10-6-15;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;8-7(9)3-1-5(2-4-7)6(10)11;3-2(4,5)1(6)7/h3-4,7,13,15H,5-6,8-12H2,1-2H3;3-5,9,18H,6-8H2,1-2H3;5H,1-4H2,(H,10,11);(H,6,7) |
| InChIKey | RLIDFKBIYIQHEF-UHFFFAOYSA-N |
| XLogP | 10.47 |
| TPSA | 199.12 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 74 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1122.03 |
| LogP ≤ 5 | 10.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167565669) is 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is CN(C)C(=O)c1ccc(-c2nnc(C3=CCN(C(=O)C4CCC(F)(F)CC4)CC3)s2)cc1Cl.CN(C)C(=O)c1ccc(-c2nnc(C3=CCNCC3)s2)cc1Cl.O=C(O)C(F)(F)F.O=C(O)C1CCC(F)(F)CC1.
What is the InChIKey of 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RLIDFKBIYIQHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N4O2S.C16H17ClN4OS.C7H10F2O2.C2HF3O2/c1-29(2)22(32)17-4-3-16(13-18(17)24)20-28-27-19(33-20)14-7-11-30(12-8-14)21(31)15-5-9-23(25,26)10-6-15;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;8-7(9)3-1-5(2-4-7)6(10)11;3-2(4,5)1(6)7/h3-4,7,13,15H,5-6,8-12H2,1-2H3;3-5,9,18H,6-8H2,1-2H3;5H,1-4H2,(H,10,11);(H,6,7).
What are the key properties of 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1122.03 g/mol, XLogP of 10.47, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[1-(4,4-difluorocyclohexanecarbonyl)-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;4,4-difluorocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167565669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 167565669 — identifiers, structure, computed properties (public domain)
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