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

C25H21F6N5OS — CID 123334709

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol
SMILESN[C@@H]1CCCN(c2nc(O)c(C(=Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)C1
InChIInChI=1S/C25H21F6N5OS/c26-24(27,28)16-5-3-14(19(10-16)25(29,30)31)9-18(13-4-6-20-15(8-13)11-33-35-20)21-22(37)34-23(38-21)36-7-1-2-17(32)12-36/h3-6,8-11,17,37H,1-2,7,12,32H2,(H,33,35)/t17-/m1/s1
InChIKeyILMPIVCJJJDAOX-QGZVFWFLSA-N
MW553.53 g/mol
LogP6.28
Rot. Bonds4

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

2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol (PubChem CID 123334709) has the molecular formula C25H21F6N5OS and a molecular weight of 553.53 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol
PubChem CID123334709
Molecular FormulaC25H21F6N5OS
Molecular Weight553.53 g/mol
Exact Mass553.14
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol
SMILESN[C@@H]1CCCN(c2nc(O)c(C(=Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)C1
InChIInChI=1S/C25H21F6N5OS/c26-24(27,28)16-5-3-14(19(10-16)25(29,30)31)9-18(13-4-6-20-15(8-13)11-33-35-20)21-22(37)34-23(38-21)36-7-1-2-17(32)12-36/h3-6,8-11,17,37H,1-2,7,12,32H2,(H,33,35)/t17-/m1/s1
InChIKeyILMPIVCJJJDAOX-QGZVFWFLSA-N
XLogP6.28
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[2,4-bis(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-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol (CID 123334709) is 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[2,4-bis(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-[2,4-bis(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-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol is N[C@@H]1CCCN(c2nc(O)c(C(=Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)C1.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol?
The InChIKey is ILMPIVCJJJDAOX-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H21F6N5OS/c26-24(27,28)16-5-3-14(19(10-16)25(29,30)31)9-18(13-4-6-20-15(8-13)11-33-35-20)21-22(37)34-23(38-21)36-7-1-2-17(32)12-36/h3-6,8-11,17,37H,1-2,7,12,32H2,(H,33,35)/t17-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol?
2-[(3R)-3-aminopiperidin-1-yl]-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol has a molecular weight of 553.53 g/mol, XLogP of 6.28, 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-[2,4-bis(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-1,3-thiazol-4-ol is sourced from PubChem (CID 123334709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).