3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid

C21H28FNO4 — CID 57062525

IUPAC3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
SMILESCCC1(C(=O)O)C(C(C)C)N=C(C(C)C)C(C(=O)O)C1c1ccc(F)cc1
InChIInChI=1S/C21H28FNO4/c1-6-21(20(26)27)16(13-7-9-14(22)10-8-13)15(19(24)25)17(11(2)3)23-18(21)12(4)5/h7-12,15-16,18H,6H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyVEOSJIXWYPVRGO-UHFFFAOYSA-N
MW377.46 g/mol
LogP4.23
Rot. Bonds6

About 3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid

3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid (PubChem CID 57062525) has the molecular formula C21H28FNO4 and a molecular weight of 377.46 g/mol. Its IUPAC name is 3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
PubChem CID57062525
Molecular FormulaC21H28FNO4
Molecular Weight377.46 g/mol
Exact Mass377.20
IUPAC Name3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
SMILESCCC1(C(=O)O)C(C(C)C)N=C(C(C)C)C(C(=O)O)C1c1ccc(F)cc1
InChIInChI=1S/C21H28FNO4/c1-6-21(20(26)27)16(13-7-9-14(22)10-8-13)15(19(24)25)17(11(2)3)23-18(21)12(4)5/h7-12,15-16,18H,6H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyVEOSJIXWYPVRGO-UHFFFAOYSA-N
XLogP4.23
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid (CID 57062525) is 3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid is CCC1(C(=O)O)C(C(C)C)N=C(C(C)C)C(C(=O)O)C1c1ccc(F)cc1.
What is the InChIKey of 3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The InChIKey is VEOSJIXWYPVRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO4/c1-6-21(20(26)27)16(13-7-9-14(22)10-8-13)15(19(24)25)17(11(2)3)23-18(21)12(4)5/h7-12,15-16,18H,6H2,1-5H3,(H,24,25)(H,26,27).
What are the key properties of 3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid has a molecular weight of 377.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 57062525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).