2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol

C24H21ClF3N5OS — CID 123286478

About 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol

2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol (PubChem CID 123286478) has the molecular formula C24H21ClF3N5OS and a molecular weight of 519.98 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol.

Molecular Properties

• Compound Name: 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol
• PubChem CID: 123286478
• Molecular Formula: C24H21ClF3N5OS
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.11
• IUPAC Name: 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol
• SMILES: N[C@@H]1CCCN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)C1
• InChI: InChI=1S/C24H21ClF3N5OS/c25-16-5-3-14(19(10-16)24(26,27)28)9-18(13-4-6-20-15(8-13)11-30-32-20)21-22(34)31-23(35-21)33-7-1-2-17(29)12-33/h3-6,8-11,17,34H,1-2,7,12,29H2,(H,30,32)/t17-/m1/s1
• InChIKey: PRMAMWPWSVZLLU-QGZVFWFLSA-N
• XLogP: 5.91
• TPSA: 91.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol?

The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol (CID 123286478) is 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol.

What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol?

The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol is N[C@@H]1CCCN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)C1.

What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol?

The InChIKey is PRMAMWPWSVZLLU-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H21ClF3N5OS/c25-16-5-3-14(19(10-16)24(26,27)28)9-18(13-4-6-20-15(8-13)11-30-32-20)21-22(34)31-23(35-21)33-7-1-2-17(29)12-33/h3-6,8-11,17,34H,1-2,7,12,29H2,(H,30,32)/t17-/m1/s1.

What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol?

2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol has a molecular weight of 519.98 g/mol, XLogP of 5.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol is sourced from PubChem (CID 123286478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).