4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C25H33FN4O5 — CID 18403302

IUPAC4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(F)c(NC(=O)NCCCN3CCC(C)CC3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C25H33FN4O5/c1-14-7-11-30(12-8-14)10-4-9-27-25(35)29-19-13-17(5-6-18(19)26)22-20(23(31)32)15(2)28-16(3)21(22)24(33)34/h5-6,13-14,22,28H,4,7-12H2,1-3H3,(H,31,32)(H,33,34)(H2,27,29,35)
InChIKeyDMEYRAOXQPISQV-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.47
Rot. Bonds8

About 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 18403302) has the molecular formula C25H33FN4O5 and a molecular weight of 488.56 g/mol. Its IUPAC name is 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID18403302
Molecular FormulaC25H33FN4O5
Molecular Weight488.56 g/mol
Exact Mass488.24
IUPAC Name4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(F)c(NC(=O)NCCCN3CCC(C)CC3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C25H33FN4O5/c1-14-7-11-30(12-8-14)10-4-9-27-25(35)29-19-13-17(5-6-18(19)26)22-20(23(31)32)15(2)28-16(3)21(22)24(33)34/h5-6,13-14,22,28H,4,7-12H2,1-3H3,(H,31,32)(H,33,34)(H2,27,29,35)
InChIKeyDMEYRAOXQPISQV-UHFFFAOYSA-N
XLogP3.47
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.47
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-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 18403302) is 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccc(F)c(NC(=O)NCCCN3CCC(C)CC3)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is DMEYRAOXQPISQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O5/c1-14-7-11-30(12-8-14)10-4-9-27-25(35)29-19-13-17(5-6-18(19)26)22-20(23(31)32)15(2)28-16(3)21(22)24(33)34/h5-6,13-14,22,28H,4,7-12H2,1-3H3,(H,31,32)(H,33,34)(H2,27,29,35).
What are the key properties of 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 488.56 g/mol, XLogP of 3.47, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 18403302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).