1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate

C28H35F3N4O2S — CID 167134923

IUPAC1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate
SMILESC/N=C(/SC(C)c1cnc(N)c(OCc2cccc(C#CC(C)(C)O)c2)c1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C28H35F3N4O2S/c1-19(38-26(33-4)22-9-12-35(13-10-22)18-28(29,30)31)23-15-24(25(32)34-16-23)37-17-21-7-5-6-20(14-21)8-11-27(2,3)36/h5-7,14-16,19,22,36H,9-10,12-13,17-18H2,1-4H3,(H2,32,34)/b33-26+
InChIKeyYIKFQHPXOLZRNW-MHTZHOPKSA-N
MW548.68 g/mol
LogP5.46
Rot. Bonds7

About 1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate

1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate (PubChem CID 167134923) has the molecular formula C28H35F3N4O2S and a molecular weight of 548.68 g/mol. Its IUPAC name is 1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate.

Molecular Properties

Compound Name1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate
PubChem CID167134923
Molecular FormulaC28H35F3N4O2S
Molecular Weight548.68 g/mol
Exact Mass548.24
IUPAC Name1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate
SMILESC/N=C(/SC(C)c1cnc(N)c(OCc2cccc(C#CC(C)(C)O)c2)c1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C28H35F3N4O2S/c1-19(38-26(33-4)22-9-12-35(13-10-22)18-28(29,30)31)23-15-24(25(32)34-16-23)37-17-21-7-5-6-20(14-21)8-11-27(2,3)36/h5-7,14-16,19,22,36H,9-10,12-13,17-18H2,1-4H3,(H2,32,34)/b33-26+
InChIKeyYIKFQHPXOLZRNW-MHTZHOPKSA-N
XLogP5.46
TPSA83.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.46
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate?
The IUPAC name of 1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate (CID 167134923) is 1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate.
What is the SMILES notation for 1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate?
The canonical SMILES for 1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate is C/N=C(/SC(C)c1cnc(N)c(OCc2cccc(C#CC(C)(C)O)c2)c1)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate?
The InChIKey is YIKFQHPXOLZRNW-MHTZHOPKSA-N. The full InChI is InChI=1S/C28H35F3N4O2S/c1-19(38-26(33-4)22-9-12-35(13-10-22)18-28(29,30)31)23-15-24(25(32)34-16-23)37-17-21-7-5-6-20(14-21)8-11-27(2,3)36/h5-7,14-16,19,22,36H,9-10,12-13,17-18H2,1-4H3,(H2,32,34)/b33-26+.
What are the key properties of 1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate?
1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate has a molecular weight of 548.68 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate is sourced from PubChem (CID 167134923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).