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

C27H37FN4O5 — CID 18403304

IUPAC4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-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(C)C)CC3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C27H37FN4O5/c1-15(2)18-8-12-32(13-9-18)11-5-10-29-27(37)31-21-14-19(6-7-20(21)28)24-22(25(33)34)16(3)30-17(4)23(24)26(35)36/h6-7,14-15,18,24,30H,5,8-13H2,1-4H3,(H,33,34)(H,35,36)(H2,29,31,37)
InChIKeyXOLXGWIKSLAWLF-UHFFFAOYSA-N
MW516.61 g/mol
LogP4.11
Rot. Bonds9

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

4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 18403304) has the molecular formula C27H37FN4O5 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID18403304
Molecular FormulaC27H37FN4O5
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC Name4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-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(C)C)CC3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C27H37FN4O5/c1-15(2)18-8-12-32(13-9-18)11-5-10-29-27(37)31-21-14-19(6-7-20(21)28)24-22(25(33)34)16(3)30-17(4)23(24)26(35)36/h6-7,14-15,18,24,30H,5,8-13H2,1-4H3,(H,33,34)(H,35,36)(H2,29,31,37)
InChIKeyXOLXGWIKSLAWLF-UHFFFAOYSA-N
XLogP4.11
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 54.11
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-propan-2-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 18403304) is 4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-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-propan-2-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-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(C)C)CC3)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is XOLXGWIKSLAWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O5/c1-15(2)18-8-12-32(13-9-18)11-5-10-29-27(37)31-21-14-19(6-7-20(21)28)24-22(25(33)34)16(3)30-17(4)23(24)26(35)36/h6-7,14-15,18,24,30H,5,8-13H2,1-4H3,(H,33,34)(H,35,36)(H2,29,31,37).
What are the key properties of 4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 516.61 g/mol, XLogP of 4.11, 9 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-propan-2-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 18403304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).