5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol

C28H25ClF3N7OS — CID 137083719

About 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol (PubChem CID 137083719) has the molecular formula C28H25ClF3N7OS and a molecular weight of 600.07 g/mol. Its IUPAC name is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol.

Molecular Properties

• Compound Name: 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol
• PubChem CID: 137083719
• Molecular Formula: C28H25ClF3N7OS
• Molecular Weight: 600.07 g/mol
• Exact Mass: 599.15
• IUPAC Name: 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol
• SMILES: Cc1nnc(C)n1C1CCN(c2nc(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1
• InChI: InChI=1S/C28H25ClF3N7OS/c1-15-35-36-16(2)39(15)21-7-9-38(10-8-21)27-34-26(40)25(41-27)22(17-4-6-24-19(11-17)14-33-37-24)12-18-3-5-20(29)13-23(18)28(30,31)32/h3-6,11,13-14,21,40H,7-10,12H2,1-2H3
• InChIKey: PAVPTSWQKWDOBN-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 91.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.07
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol?

The IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol (CID 137083719) is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol.

What is the SMILES notation for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol?

The canonical SMILES for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol is Cc1nnc(C)n1C1CCN(c2nc(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1.

What is the InChIKey of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol?

The InChIKey is PAVPTSWQKWDOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N7OS/c1-15-35-36-16(2)39(15)21-7-9-38(10-8-21)27-34-26(40)25(41-27)22(17-4-6-24-19(11-17)14-33-37-24)12-18-3-5-20(29)13-23(18)28(30,31)32/h3-6,11,13-14,21,40H,7-10,12H2,1-2H3.

What are the key properties of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol?

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol has a molecular weight of 600.07 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol is sourced from PubChem (CID 137083719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).