tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate

C18H25F3N2O2S — CID 58576181

IUPACtert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCSc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(F)(F)F
InChIInChI=1S/C18H25F3N2O2S/c1-17(2,3)25-16(24)23-9-7-12(8-10-23)22-13-5-6-15(26-4)14(11-13)18(19,20)21/h5-6,11-12,22H,7-10H2,1-4H3
InChIKeyYURSNOUPNHZJGE-UHFFFAOYSA-N
MW390.47 g/mol
LogP5.24
Rot. Bonds3

About tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate

tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate (PubChem CID 58576181) has the molecular formula C18H25F3N2O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
PubChem CID58576181
Molecular FormulaC18H25F3N2O2S
Molecular Weight390.47 g/mol
Exact Mass390.16
IUPAC Nametert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCSc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(F)(F)F
InChIInChI=1S/C18H25F3N2O2S/c1-17(2,3)25-16(24)23-9-7-12(8-10-23)22-13-5-6-15(26-4)14(11-13)18(19,20)21/h5-6,11-12,22H,7-10H2,1-4H3
InChIKeyYURSNOUPNHZJGE-UHFFFAOYSA-N
XLogP5.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate (CID 58576181) is tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate is CSc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The InChIKey is YURSNOUPNHZJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2S/c1-17(2,3)25-16(24)23-9-7-12(8-10-23)22-13-5-6-15(26-4)14(11-13)18(19,20)21/h5-6,11-12,22H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate has a molecular weight of 390.47 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methylsulfanyl-3-(trifluoromethyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 58576181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).