ethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate

C21H21F2NO2 — CID 118691468

IUPACethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)c(F)c2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H21F2NO2/c1-2-26-21(25)18-14-24(13-15-6-4-3-5-7-15)11-10-17(18)16-8-9-19(22)20(23)12-16/h3-9,12H,2,10-11,13-14H2,1H3
InChIKeyMNNPVBPSFLAYBD-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.19
Rot. Bonds5

About ethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 118691468) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID118691468
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Nameethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)c(F)c2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H21F2NO2/c1-2-26-21(25)18-14-24(13-15-6-4-3-5-7-15)11-10-17(18)16-8-9-19(22)20(23)12-16/h3-9,12H,2,10-11,13-14H2,1H3
InChIKeyMNNPVBPSFLAYBD-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 118691468) is ethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(c2ccc(F)c(F)c2)CCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is MNNPVBPSFLAYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2/c1-2-26-21(25)18-14-24(13-15-6-4-3-5-7-15)11-10-17(18)16-8-9-19(22)20(23)12-16/h3-9,12H,2,10-11,13-14H2,1H3.
What are the key properties of ethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 357.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 118691468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).