3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C21H20FNO3S — CID 22128623

IUPAC3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(F)cc2)C(OCc2ccc3sccc3c2)C1
InChIInChI=1S/C21H20FNO3S/c22-17-4-2-15(3-5-17)18-7-9-23(21(24)25)12-19(18)26-13-14-1-6-20-16(11-14)8-10-27-20/h1-6,8,10-11,18-19H,7,9,12-13H2,(H,24,25)
InChIKeyCNQDNBFJWKDDDR-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.09
Rot. Bonds4

About 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid

3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 22128623) has the molecular formula C21H20FNO3S and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID22128623
Molecular FormulaC21H20FNO3S
Molecular Weight385.46 g/mol
Exact Mass385.11
IUPAC Name3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(F)cc2)C(OCc2ccc3sccc3c2)C1
InChIInChI=1S/C21H20FNO3S/c22-17-4-2-15(3-5-17)18-7-9-23(21(24)25)12-19(18)26-13-14-1-6-20-16(11-14)8-10-27-20/h1-6,8,10-11,18-19H,7,9,12-13H2,(H,24,25)
InChIKeyCNQDNBFJWKDDDR-UHFFFAOYSA-N
XLogP5.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 22128623) is 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(c2ccc(F)cc2)C(OCc2ccc3sccc3c2)C1.
What is the InChIKey of 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is CNQDNBFJWKDDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3S/c22-17-4-2-15(3-5-17)18-7-9-23(21(24)25)12-19(18)26-13-14-1-6-20-16(11-14)8-10-27-20/h1-6,8,10-11,18-19H,7,9,12-13H2,(H,24,25).
What are the key properties of 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 22128623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).