ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate

C28H26FNO2 — CID 139039432

IUPACethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CC(C)=CN(C(c2ccccc2)c2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C28H26FNO2/c1-3-32-28(31)25-18-20(2)19-30(27(25)23-14-16-24(29)17-15-23)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-19,26-27H,3H2,1-2H3/t27-/m1/s1
InChIKeyGCLYNKJNZRGBOC-HHHXNRCGSA-N
MW427.52 g/mol
LogP6.37
Rot. Bonds6

About ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate

ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate (PubChem CID 139039432) has the molecular formula C28H26FNO2 and a molecular weight of 427.52 g/mol. Its IUPAC name is ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate
PubChem CID139039432
Molecular FormulaC28H26FNO2
Molecular Weight427.52 g/mol
Exact Mass427.19
IUPAC Nameethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CC(C)=CN(C(c2ccccc2)c2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C28H26FNO2/c1-3-32-28(31)25-18-20(2)19-30(27(25)23-14-16-24(29)17-15-23)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-19,26-27H,3H2,1-2H3/t27-/m1/s1
InChIKeyGCLYNKJNZRGBOC-HHHXNRCGSA-N
XLogP6.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
CID 42627992
ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate
CID 42628015
ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate
CID 42628016
ethyl (2S,6S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359091
ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
CID 42627991
Ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
CID 42627994
Ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
CID 42627990
ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate
CID 42628010
ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate
CID 42628011
ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 54733847
ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 71508519
Ethyl 4-amino-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate
CID 3481945

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate?
The IUPAC name of ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate (CID 139039432) is ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate?
The canonical SMILES for ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate is CCOC(=O)C1=CC(C)=CN(C(c2ccccc2)c2ccccc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate?
The InChIKey is GCLYNKJNZRGBOC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H26FNO2/c1-3-32-28(31)25-18-20(2)19-30(27(25)23-14-16-24(29)17-15-23)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-19,26-27H,3H2,1-2H3/t27-/m1/s1.
What are the key properties of ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate?
ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate is sourced from PubChem (CID 139039432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).