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

C29H42FN5O5 — CID 18403320

IUPAC4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-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(NCCC(C)C)CC3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C29H42FN5O5/c1-17(2)8-12-31-21-9-14-35(15-10-21)13-5-11-32-29(40)34-23-16-20(6-7-22(23)30)26-24(27(36)37)18(3)33-19(4)25(26)28(38)39/h6-7,16-17,21,26,31,33H,5,8-15H2,1-4H3,(H,36,37)(H,38,39)(H2,32,34,40)
InChIKeyAGAPNCPRIIIWDM-UHFFFAOYSA-N
MW559.68 g/mol
LogP3.84
Rot. Bonds12

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

4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 18403320) has the molecular formula C29H42FN5O5 and a molecular weight of 559.68 g/mol. Its IUPAC name is 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID18403320
Molecular FormulaC29H42FN5O5
Molecular Weight559.68 g/mol
Exact Mass559.32
IUPAC Name4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-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(NCCC(C)C)CC3)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C29H42FN5O5/c1-17(2)8-12-31-21-9-14-35(15-10-21)13-5-11-32-29(40)34-23-16-20(6-7-22(23)30)26-24(27(36)37)18(3)33-19(4)25(26)28(38)39/h6-7,16-17,21,26,31,33H,5,8-15H2,1-4H3,(H,36,37)(H,38,39)(H2,32,34,40)
InChIKeyAGAPNCPRIIIWDM-UHFFFAOYSA-N
XLogP3.84
TPSA143.03 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 53.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 18403320) is 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-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-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-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(NCCC(C)C)CC3)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is AGAPNCPRIIIWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN5O5/c1-17(2)8-12-31-21-9-14-35(15-10-21)13-5-11-32-29(40)34-23-16-20(6-7-22(23)30)26-24(27(36)37)18(3)33-19(4)25(26)28(38)39/h6-7,16-17,21,26,31,33H,5,8-15H2,1-4H3,(H,36,37)(H,38,39)(H2,32,34,40).
What are the key properties of 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 559.68 g/mol, XLogP of 3.84, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-[3-[4-(3-methylbutylamino)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 18403320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).