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

C25H20ClF3N8OS — CID 123342173

IUPAC5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-ol
SMILESOc1nc(N2CCC(c3nn[nH]n3)CC2)sc1C(=Cc1ccc(Cl)cc1C(F)(F)F)c1ccc2[nH]ncc2c1
InChIInChI=1S/C25H20ClF3N8OS/c26-17-3-1-15(19(11-17)25(27,28)29)10-18(14-2-4-20-16(9-14)12-30-32-20)21-23(38)31-24(39-21)37-7-5-13(6-8-37)22-33-35-36-34-22/h1-4,9-13,38H,5-8H2,(H,30,32)(H,33,34,35,36)
InChIKeyJBCDDMUGOUKOSK-UHFFFAOYSA-N
MW573.00 g/mol
LogP5.88
Rot. Bonds5

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

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-ol (PubChem CID 123342173) has the molecular formula C25H20ClF3N8OS and a molecular weight of 573.00 g/mol. Its IUPAC name is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-ol
PubChem CID123342173
Molecular FormulaC25H20ClF3N8OS
Molecular Weight573.00 g/mol
Exact Mass572.11
IUPAC Name5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-ol
SMILESOc1nc(N2CCC(c3nn[nH]n3)CC2)sc1C(=Cc1ccc(Cl)cc1C(F)(F)F)c1ccc2[nH]ncc2c1
InChIInChI=1S/C25H20ClF3N8OS/c26-17-3-1-15(19(11-17)25(27,28)29)10-18(14-2-4-20-16(9-14)12-30-32-20)21-23(38)31-24(39-21)37-7-5-13(6-8-37)22-33-35-36-34-22/h1-4,9-13,38H,5-8H2,(H,30,32)(H,33,34,35,36)
InChIKeyJBCDDMUGOUKOSK-UHFFFAOYSA-N
XLogP5.88
TPSA119.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.00
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-ol?
The IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-ol (CID 123342173) is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-ol?
The canonical SMILES for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-ol is Oc1nc(N2CCC(c3nn[nH]n3)CC2)sc1C(=Cc1ccc(Cl)cc1C(F)(F)F)c1ccc2[nH]ncc2c1.
What is the InChIKey of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-ol?
The InChIKey is JBCDDMUGOUKOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N8OS/c26-17-3-1-15(19(11-17)25(27,28)29)10-18(14-2-4-20-16(9-14)12-30-32-20)21-23(38)31-24(39-21)37-7-5-13(6-8-37)22-33-35-36-34-22/h1-4,9-13,38H,5-8H2,(H,30,32)(H,33,34,35,36).
What are the key properties of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-ol?
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-ol has a molecular weight of 573.00 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazol-4-ol is sourced from PubChem (CID 123342173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).