bis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C19H19F4NO4 — CID 57171126

IUPACbis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OCCF)C(c2cc(F)ccc2F)C1C(=O)OCCF
InChIInChI=1S/C19H19F4NO4/c1-10-15(18(25)27-7-5-20)17(13-9-12(22)3-4-14(13)23)16(11(2)24-10)19(26)28-8-6-21/h3-4,9,15,17H,5-8H2,1-2H3
InChIKeyUXKJGRCAXCRGOU-UHFFFAOYSA-N
MW401.36 g/mol
LogP3.44
Rot. Bonds7

About bis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

bis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57171126) has the molecular formula C19H19F4NO4 and a molecular weight of 401.36 g/mol. Its IUPAC name is bis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID57171126
Molecular FormulaC19H19F4NO4
Molecular Weight401.36 g/mol
Exact Mass401.13
IUPAC Namebis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OCCF)C(c2cc(F)ccc2F)C1C(=O)OCCF
InChIInChI=1S/C19H19F4NO4/c1-10-15(18(25)27-7-5-20)17(13-9-12(22)3-4-14(13)23)16(11(2)24-10)19(26)28-8-6-21/h3-4,9,15,17H,5-8H2,1-2H3
InChIKeyUXKJGRCAXCRGOU-UHFFFAOYSA-N
XLogP3.44
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze bis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

Diethyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14420
Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726136
Nemadipine-A
CID 2856102
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-1,2,6-trimethyl-4-phenyl-, diethyl ester
CID 623049
Dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 702088
1,4-Dihydro-2,6-dimethyl-4-(2-(trifluoromethyl)phenyl)-3,5-pyridinedicarboxylic acid diethyl ester
CID 168089
Diethyl 1,4-dihydro-2,6-dimethyl-4-(4-fluorophenyl)-3,5-pyridinedicarboxylate
CID 680274
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 44334364
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44334371
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 44334389
Dipropan-2-yl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 987035
Dimethyl 4-(2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726139

Frequently Asked Questions

What is the IUPAC name of bis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 57171126) is bis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is CC1=NC(C)=C(C(=O)OCCF)C(c2cc(F)ccc2F)C1C(=O)OCCF.
What is the InChIKey of bis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UXKJGRCAXCRGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4NO4/c1-10-15(18(25)27-7-5-20)17(13-9-12(22)3-4-14(13)23)16(11(2)24-10)19(26)28-8-6-21/h3-4,9,15,17H,5-8H2,1-2H3.
What are the key properties of bis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
bis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 401.36 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-fluoroethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57171126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).