5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide

C24H24F3N5O2 — CID 71456403

IUPAC5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide
SMILESCc1ncc(-c2ccccc2CCNC(=O)c2ccc(C(=O)NCCCC(F)(F)F)nc2)cn1
InChIInChI=1S/C24H24F3N5O2/c1-16-30-14-19(15-31-16)20-6-3-2-5-17(20)9-12-29-22(33)18-7-8-21(32-13-18)23(34)28-11-4-10-24(25,26)27/h2-3,5-8,13-15H,4,9-12H2,1H3,(H,28,34)(H,29,33)
InChIKeyQHVBHCXARAVYMC-UHFFFAOYSA-N
MW471.48 g/mol
LogP3.89
Rot. Bonds9

About 5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide

5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide (PubChem CID 71456403) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide
PubChem CID71456403
Molecular FormulaC24H24F3N5O2
Molecular Weight471.48 g/mol
Exact Mass471.19
IUPAC Name5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide
SMILESCc1ncc(-c2ccccc2CCNC(=O)c2ccc(C(=O)NCCCC(F)(F)F)nc2)cn1
InChIInChI=1S/C24H24F3N5O2/c1-16-30-14-19(15-31-16)20-6-3-2-5-17(20)9-12-29-22(33)18-7-8-21(32-13-18)23(34)28-11-4-10-24(25,26)27/h2-3,5-8,13-15H,4,9-12H2,1H3,(H,28,34)(H,29,33)
InChIKeyQHVBHCXARAVYMC-UHFFFAOYSA-N
XLogP3.89
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
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 5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide?
The IUPAC name of 5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide (CID 71456403) is 5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide?
The canonical SMILES for 5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide is Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(C(=O)NCCCC(F)(F)F)nc2)cn1.
What is the InChIKey of 5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide?
The InChIKey is QHVBHCXARAVYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c1-16-30-14-19(15-31-16)20-6-3-2-5-17(20)9-12-29-22(33)18-7-8-21(32-13-18)23(34)28-11-4-10-24(25,26)27/h2-3,5-8,13-15H,4,9-12H2,1H3,(H,28,34)(H,29,33).
What are the key properties of 5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide?
5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide has a molecular weight of 471.48 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-2-N-(4,4,4-trifluorobutyl)pyridine-2,5-dicarboxamide is sourced from PubChem (CID 71456403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).