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

C27H37FN4O5 — CID 18403306

IUPAC4-[4-fluoro-3-[3-(4-propylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCCC1CCN(CCCNC(=O)Nc2cc(C3C(C(=O)O)=C(C)NC(C)=C3C(=O)O)ccc2F)CC1
InChIInChI=1S/C27H37FN4O5/c1-4-6-18-9-13-32(14-10-18)12-5-11-29-27(37)31-21-15-19(7-8-20(21)28)24-22(25(33)34)16(2)30-17(3)23(24)26(35)36/h7-8,15,18,24,30H,4-6,9-14H2,1-3H3,(H,33,34)(H,35,36)(H2,29,31,37)
InChIKeyFNBWSOPYWQPODN-UHFFFAOYSA-N
MW516.61 g/mol
LogP4.25
Rot. Bonds10

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

4-[4-fluoro-3-[3-(4-propylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 18403306) has the molecular formula C27H37FN4O5 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[4-fluoro-3-[3-(4-propylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-3-[3-(4-propylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID18403306
Molecular FormulaC27H37FN4O5
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC Name4-[4-fluoro-3-[3-(4-propylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCCC1CCN(CCCNC(=O)Nc2cc(C3C(C(=O)O)=C(C)NC(C)=C3C(=O)O)ccc2F)CC1
InChIInChI=1S/C27H37FN4O5/c1-4-6-18-9-13-32(14-10-18)12-5-11-29-27(37)31-21-15-19(7-8-20(21)28)24-22(25(33)34)16(2)30-17(3)23(24)26(35)36/h7-8,15,18,24,30H,4-6,9-14H2,1-3H3,(H,33,34)(H,35,36)(H2,29,31,37)
InChIKeyFNBWSOPYWQPODN-UHFFFAOYSA-N
XLogP4.25
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 54.25
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-propylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[4-fluoro-3-[3-(4-propylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 18403306) is 4-[4-fluoro-3-[3-(4-propylpiperidin-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-propylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[4-fluoro-3-[3-(4-propylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CCCC1CCN(CCCNC(=O)Nc2cc(C3C(C(=O)O)=C(C)NC(C)=C3C(=O)O)ccc2F)CC1.
What is the InChIKey of 4-[4-fluoro-3-[3-(4-propylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is FNBWSOPYWQPODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O5/c1-4-6-18-9-13-32(14-10-18)12-5-11-29-27(37)31-21-15-19(7-8-20(21)28)24-22(25(33)34)16(2)30-17(3)23(24)26(35)36/h7-8,15,18,24,30H,4-6,9-14H2,1-3H3,(H,33,34)(H,35,36)(H2,29,31,37).
What are the key properties of 4-[4-fluoro-3-[3-(4-propylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-[4-fluoro-3-[3-(4-propylpiperidin-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 4.25, 10 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-propylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 18403306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).