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

C22H22F3NO2 — CID 118691520

IUPACethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C(F)(F)F)cc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H22F3NO2/c1-2-28-21(27)20-15-26(14-16-6-4-3-5-7-16)13-12-19(20)17-8-10-18(11-9-17)22(23,24)25/h3-11H,2,12-15H2,1H3
InChIKeyKUVQZRQTWPMTIN-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.93
Rot. Bonds5

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

ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 118691520) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID118691520
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Nameethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C(F)(F)F)cc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H22F3NO2/c1-2-28-21(27)20-15-26(14-16-6-4-3-5-7-16)13-12-19(20)17-8-10-18(11-9-17)22(23,24)25/h3-11H,2,12-15H2,1H3
InChIKeyKUVQZRQTWPMTIN-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

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Related Compounds

ethyl 1-benzyl-4-(4-ethylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691472
ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691430
ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691446
ethyl 1-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate
CID 59438150
ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 121023558
ethyl N-[1-benzyl-5-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate
CID 71176838
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 101437732
diethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate
CID 10862623
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate
CID 67190183
ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
CID 15193205
ethyl 2-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 10707422

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (CID 118691520) is ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(c2ccc(C(F)(F)F)cc2)CCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is KUVQZRQTWPMTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2/c1-2-28-21(27)20-15-26(14-16-6-4-3-5-7-16)13-12-19(20)17-8-10-18(11-9-17)22(23,24)25/h3-11H,2,12-15H2,1H3.
What are the key properties of ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-benzyl-4-[4-(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-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 118691520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).