4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C26H35FN4O5 — CID 18403317

IUPAC4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCC1CCN(CCCNC(=O)Nc2cc(C3C(C(=O)O)=C(C)NC(C)=C3C(=O)O)ccc2F)CC1
InChIInChI=1S/C26H35FN4O5/c1-4-17-8-12-31(13-9-17)11-5-10-28-26(36)30-20-14-18(6-7-19(20)27)23-21(24(32)33)15(2)29-16(3)22(23)25(34)35/h6-7,14,17,23,29H,4-5,8-13H2,1-3H3,(H,32,33)(H,34,35)(H2,28,30,36)
InChIKeyLMOLIUVTEJXZJU-UHFFFAOYSA-N
MW502.59 g/mol
LogP3.86
Rot. Bonds9

About 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 18403317) has the molecular formula C26H35FN4O5 and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID18403317
Molecular FormulaC26H35FN4O5
Molecular Weight502.59 g/mol
Exact Mass502.26
IUPAC Name4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCC1CCN(CCCNC(=O)Nc2cc(C3C(C(=O)O)=C(C)NC(C)=C3C(=O)O)ccc2F)CC1
InChIInChI=1S/C26H35FN4O5/c1-4-17-8-12-31(13-9-17)11-5-10-28-26(36)30-20-14-18(6-7-19(20)27)23-21(24(32)33)15(2)29-16(3)22(23)25(34)35/h6-7,14,17,23,29H,4-5,8-13H2,1-3H3,(H,32,33)(H,34,35)(H2,28,30,36)
InChIKeyLMOLIUVTEJXZJU-UHFFFAOYSA-N
XLogP3.86
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 18403317) is 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CCC1CCN(CCCNC(=O)Nc2cc(C3C(C(=O)O)=C(C)NC(C)=C3C(=O)O)ccc2F)CC1.
What is the InChIKey of 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is LMOLIUVTEJXZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O5/c1-4-17-8-12-31(13-9-17)11-5-10-28-26(36)30-20-14-18(6-7-19(20)27)23-21(24(32)33)15(2)29-16(3)22(23)25(34)35/h6-7,14,17,23,29H,4-5,8-13H2,1-3H3,(H,32,33)(H,34,35)(H2,28,30,36).
What are the key properties of 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 502.59 g/mol, XLogP of 3.86, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-ethylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 18403317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).