ethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate

C21H26FN3O2S — CID 45169262

IUPACethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(Cc2cnc(SC)nc2)C1
InChIInChI=1S/C21H26FN3O2S/c1-3-27-19(26)21(11-17-7-4-5-8-18(17)22)9-6-10-25(15-21)14-16-12-23-20(28-2)24-13-16/h4-5,7-8,12-13H,3,6,9-11,14-15H2,1-2H3
InChIKeyQHNLWPDXPLZHIK-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.73
Rot. Bonds7

About ethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate

ethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate (PubChem CID 45169262) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate
PubChem CID45169262
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Nameethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(Cc2cnc(SC)nc2)C1
InChIInChI=1S/C21H26FN3O2S/c1-3-27-19(26)21(11-17-7-4-5-8-18(17)22)9-6-10-25(15-21)14-16-12-23-20(28-2)24-13-16/h4-5,7-8,12-13H,3,6,9-11,14-15H2,1-2H3
InChIKeyQHNLWPDXPLZHIK-UHFFFAOYSA-N
XLogP3.73
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate (CID 45169262) is ethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2F)CCCN(Cc2cnc(SC)nc2)C1.
What is the InChIKey of ethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate?
The InChIKey is QHNLWPDXPLZHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-3-27-19(26)21(11-17-7-4-5-8-18(17)22)9-6-10-25(15-21)14-16-12-23-20(28-2)24-13-16/h4-5,7-8,12-13H,3,6,9-11,14-15H2,1-2H3.
What are the key properties of ethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate?
ethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45169262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).