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

C28H39FN4O5 — CID 18403323

IUPAC4-[3-[3-(4-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(F)c(NC(=O)NCCCN3CCC(C(C)(C)C)CC3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C28H39FN4O5/c1-16-22(25(34)35)24(23(26(36)37)17(2)31-16)18-7-8-20(29)21(15-18)32-27(38)30-11-6-12-33-13-9-19(10-14-33)28(3,4)5/h7-8,15,19,24,31H,6,9-14H2,1-5H3,(H,34,35)(H,36,37)(H2,30,32,38)
InChIKeyZECLIAXHVIJXHE-UHFFFAOYSA-N
MW530.64 g/mol
LogP4.50
Rot. Bonds8

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

4-[3-[3-(4-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 18403323) has the molecular formula C28H39FN4O5 and a molecular weight of 530.64 g/mol. Its IUPAC name is 4-[3-[3-(4-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[3-[3-(4-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID18403323
Molecular FormulaC28H39FN4O5
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC Name4-[3-[3-(4-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(F)c(NC(=O)NCCCN3CCC(C(C)(C)C)CC3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C28H39FN4O5/c1-16-22(25(34)35)24(23(26(36)37)17(2)31-16)18-7-8-20(29)21(15-18)32-27(38)30-11-6-12-33-13-9-19(10-14-33)28(3,4)5/h7-8,15,19,24,31H,6,9-14H2,1-5H3,(H,34,35)(H,36,37)(H2,30,32,38)
InChIKeyZECLIAXHVIJXHE-UHFFFAOYSA-N
XLogP4.50
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 54.50
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-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[3-[3-(4-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 18403323) is 4-[3-[3-(4-tert-butylpiperidin-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-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[3-[3-(4-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccc(F)c(NC(=O)NCCCN3CCC(C(C)(C)C)CC3)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-[3-[3-(4-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is ZECLIAXHVIJXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN4O5/c1-16-22(25(34)35)24(23(26(36)37)17(2)31-16)18-7-8-20(29)21(15-18)32-27(38)30-11-6-12-33-13-9-19(10-14-33)28(3,4)5/h7-8,15,19,24,31H,6,9-14H2,1-5H3,(H,34,35)(H,36,37)(H2,30,32,38).
What are the key properties of 4-[3-[3-(4-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-[3-[3-(4-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 530.64 g/mol, XLogP of 4.50, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-tert-butylpiperidin-1-yl)propylcarbamoylamino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 18403323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).