4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

C27H29F3N4O2S — CID 166728295

IUPAC4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cccc(COc2cc(-c3cnc(C4CCN(CC(F)(F)F)CC4)s3)cnc2N)c1
InChIInChI=1S/C27H29F3N4O2S/c1-26(2,35)9-6-18-4-3-5-19(12-18)16-36-22-13-21(14-32-24(22)31)23-15-33-25(37-23)20-7-10-34(11-8-20)17-27(28,29)30/h3-5,12-15,20,35H,7-8,10-11,16-17H2,1-2H3,(H2,31,32)
InChIKeyASGJCHCJQSWACQ-UHFFFAOYSA-N
MW530.62 g/mol
LogP5.23
Rot. Bonds6

About 4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 166728295) has the molecular formula C27H29F3N4O2S and a molecular weight of 530.62 g/mol. Its IUPAC name is 4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID166728295
Molecular FormulaC27H29F3N4O2S
Molecular Weight530.62 g/mol
Exact Mass530.20
IUPAC Name4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cccc(COc2cc(-c3cnc(C4CCN(CC(F)(F)F)CC4)s3)cnc2N)c1
InChIInChI=1S/C27H29F3N4O2S/c1-26(2,35)9-6-18-4-3-5-19(12-18)16-36-22-13-21(14-32-24(22)31)23-15-33-25(37-23)20-7-10-34(11-8-20)17-27(28,29)30/h3-5,12-15,20,35H,7-8,10-11,16-17H2,1-2H3,(H2,31,32)
InChIKeyASGJCHCJQSWACQ-UHFFFAOYSA-N
XLogP5.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (CID 166728295) is 4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1cccc(COc2cc(-c3cnc(C4CCN(CC(F)(F)F)CC4)s3)cnc2N)c1.
What is the InChIKey of 4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is ASGJCHCJQSWACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2S/c1-26(2,35)9-6-18-4-3-5-19(12-18)16-36-22-13-21(14-32-24(22)31)23-15-33-25(37-23)20-7-10-34(11-8-20)17-27(28,29)30/h3-5,12-15,20,35H,7-8,10-11,16-17H2,1-2H3,(H2,31,32).
What are the key properties of 4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 530.62 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-5-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 166728295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).