methyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate

C27H26FNO2 — CID 123957104

IUPACmethyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)cc2)=NC(CCc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C27H26FNO2/c1-31-27(30)25-24(20-10-6-3-7-11-20)18-23(17-12-19-8-4-2-5-9-19)29-26(25)21-13-15-22(28)16-14-21/h2-11,13-16,23-25H,12,17-18H2,1H3
InChIKeyFAVJUPVADDDRNB-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.59
Rot. Bonds6

About methyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate

methyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate (PubChem CID 123957104) has the molecular formula C27H26FNO2 and a molecular weight of 415.51 g/mol. Its IUPAC name is methyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate
PubChem CID123957104
Molecular FormulaC27H26FNO2
Molecular Weight415.51 g/mol
Exact Mass415.19
IUPAC Namemethyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)cc2)=NC(CCc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C27H26FNO2/c1-31-27(30)25-24(20-10-6-3-7-11-20)18-23(17-12-19-8-4-2-5-9-19)29-26(25)21-13-15-22(28)16-14-21/h2-11,13-16,23-25H,12,17-18H2,1H3
InChIKeyFAVJUPVADDDRNB-UHFFFAOYSA-N
XLogP5.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate?
The IUPAC name of methyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate (CID 123957104) is methyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for methyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate?
The canonical SMILES for methyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate is COC(=O)C1C(c2ccc(F)cc2)=NC(CCc2ccccc2)CC1c1ccccc1.
What is the InChIKey of methyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate?
The InChIKey is FAVJUPVADDDRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO2/c1-31-27(30)25-24(20-10-6-3-7-11-20)18-23(17-12-19-8-4-2-5-9-19)29-26(25)21-13-15-22(28)16-14-21/h2-11,13-16,23-25H,12,17-18H2,1H3.
What are the key properties of methyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate?
methyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 123957104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).