ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate

C22H22F3NO2 — CID 118691523

IUPACethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H22F3NO2/c1-2-28-21(27)20-15-26(14-16-7-4-3-5-8-16)12-11-19(20)17-9-6-10-18(13-17)22(23,24)25/h3-10,13H,2,11-12,14-15H2,1H3
InChIKeyRTPRITNSBHTXBC-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.93
Rot. Bonds5

About ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 118691523) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID118691523
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Nameethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H22F3NO2/c1-2-28-21(27)20-15-26(14-16-7-4-3-5-8-16)12-11-19(20)17-9-6-10-18(13-17)22(23,24)25/h3-10,13H,2,11-12,14-15H2,1H3
InChIKeyRTPRITNSBHTXBC-UHFFFAOYSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (CID 118691523) is ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(c2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is RTPRITNSBHTXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2/c1-2-28-21(27)20-15-26(14-16-7-4-3-5-8-16)12-11-19(20)17-9-6-10-18(13-17)22(23,24)25/h3-10,13H,2,11-12,14-15H2,1H3.
What are the key properties of ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 4.93, 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-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 118691523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).