tert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate

C25H28FNO3S — CID 54546695

IUPACtert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OCc2ccc3sccc3c2)C1
InChIInChI=1S/C25H28FNO3S/c1-25(2,3)30-24(28)27-12-10-21(18-5-7-20(26)8-6-18)22(15-27)29-16-17-4-9-23-19(14-17)11-13-31-23/h4-9,11,13-14,21-22H,10,12,15-16H2,1-3H3
InChIKeyZGZZDPKVGNGSAJ-UHFFFAOYSA-N
MW441.57 g/mol
LogP6.35
Rot. Bonds4

About tert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate

tert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 54546695) has the molecular formula C25H28FNO3S and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID54546695
Molecular FormulaC25H28FNO3S
Molecular Weight441.57 g/mol
Exact Mass441.18
IUPAC Nametert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OCc2ccc3sccc3c2)C1
InChIInChI=1S/C25H28FNO3S/c1-25(2,3)30-24(28)27-12-10-21(18-5-7-20(26)8-6-18)22(15-27)29-16-17-4-9-23-19(14-17)11-13-31-23/h4-9,11,13-14,21-22H,10,12,15-16H2,1-3H3
InChIKeyZGZZDPKVGNGSAJ-UHFFFAOYSA-N
XLogP6.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 54546695) is tert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(OCc2ccc3sccc3c2)C1.
What is the InChIKey of tert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is ZGZZDPKVGNGSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO3S/c1-25(2,3)30-24(28)27-12-10-21(18-5-7-20(26)8-6-18)22(15-27)29-16-17-4-9-23-19(14-17)11-13-31-23/h4-9,11,13-14,21-22H,10,12,15-16H2,1-3H3.
What are the key properties of tert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 54546695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).