5-O-(2-fluoroethyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C20H22F3NO4 — CID 54359633

IUPAC5-O-(2-fluoroethyl) 3-O-propan-2-yl 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)OC(C)C
InChIInChI=1S/C20H22F3NO4/c1-10(2)28-20(26)17-12(4)24-11(3)16(19(25)27-8-7-21)18(17)14-9-13(22)5-6-15(14)23/h5-6,9-10,17-18H,7-8H2,1-4H3
InChIKeyULOYGSROLBNHLB-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.88
Rot. Bonds6

About 5-O-(2-fluoroethyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-(2-fluoroethyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54359633) has the molecular formula C20H22F3NO4 and a molecular weight of 397.39 g/mol. Its IUPAC name is 5-O-(2-fluoroethyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(2-fluoroethyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54359633
Molecular FormulaC20H22F3NO4
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Name5-O-(2-fluoroethyl) 3-O-propan-2-yl 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)OC(C)C
InChIInChI=1S/C20H22F3NO4/c1-10(2)28-20(26)17-12(4)24-11(3)16(19(25)27-8-7-21)18(17)14-9-13(22)5-6-15(14)23/h5-6,9-10,17-18H,7-8H2,1-4H3
InChIKeyULOYGSROLBNHLB-UHFFFAOYSA-N
XLogP3.88
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-(2-fluoroethyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(2-fluoroethyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54359633) is 5-O-(2-fluoroethyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(2-fluoroethyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(2-fluoroethyl) 3-O-propan-2-yl 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)OC(C)C.
What is the InChIKey of 5-O-(2-fluoroethyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ULOYGSROLBNHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4/c1-10(2)28-20(26)17-12(4)24-11(3)16(19(25)27-8-7-21)18(17)14-9-13(22)5-6-15(14)23/h5-6,9-10,17-18H,7-8H2,1-4H3.
What are the key properties of 5-O-(2-fluoroethyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-(2-fluoroethyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 397.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-fluoroethyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54359633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).