methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate

C21H22FNO2 — CID 68883247

IUPACmethyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate
SMILESCOC(=O)CC1CN(Cc2ccccc2)CC=C1c1ccc(F)cc1
InChIInChI=1S/C21H22FNO2/c1-25-21(24)13-18-15-23(14-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(22)10-8-17/h2-11,18H,12-15H2,1H3
InChIKeyANYNQERCFILKTQ-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.90
Rot. Bonds5

About methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate

methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate (PubChem CID 68883247) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate
PubChem CID68883247
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Namemethyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate
SMILESCOC(=O)CC1CN(Cc2ccccc2)CC=C1c1ccc(F)cc1
InChIInChI=1S/C21H22FNO2/c1-25-21(24)13-18-15-23(14-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(22)10-8-17/h2-11,18H,12-15H2,1H3
InChIKeyANYNQERCFILKTQ-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate (CID 68883247) is methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate is COC(=O)CC1CN(Cc2ccccc2)CC=C1c1ccc(F)cc1.
What is the InChIKey of methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate?
The InChIKey is ANYNQERCFILKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-25-21(24)13-18-15-23(14-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(22)10-8-17/h2-11,18H,12-15H2,1H3.
What are the key properties of methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate?
methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate has a molecular weight of 339.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate is sourced from PubChem (CID 68883247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).