N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide

C23H23F3N4O3 — CID 71451077

IUPACN-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
SMILESCc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCOCC(F)(F)F)nc2)cn1
InChIInChI=1S/C23H23F3N4O3/c1-16-28-13-19(14-29-16)20-5-3-2-4-17(20)8-9-27-22(31)18-6-7-21(30-12-18)33-11-10-32-15-23(24,25)26/h2-7,12-14H,8-11,15H2,1H3,(H,27,31)
InChIKeyCBBHGGGYBJMVTI-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.78
Rot. Bonds10

About N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide

N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide (PubChem CID 71451077) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
PubChem CID71451077
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC NameN-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
SMILESCc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCOCC(F)(F)F)nc2)cn1
InChIInChI=1S/C23H23F3N4O3/c1-16-28-13-19(14-29-16)20-5-3-2-4-17(20)8-9-27-22(31)18-6-7-21(30-12-18)33-11-10-32-15-23(24,25)26/h2-7,12-14H,8-11,15H2,1H3,(H,27,31)
InChIKeyCBBHGGGYBJMVTI-UHFFFAOYSA-N
XLogP3.78
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
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 N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide?
The IUPAC name of N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide (CID 71451077) is N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide is Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCOCC(F)(F)F)nc2)cn1.
What is the InChIKey of N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide?
The InChIKey is CBBHGGGYBJMVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-16-28-13-19(14-29-16)20-5-3-2-4-17(20)8-9-27-22(31)18-6-7-21(30-12-18)33-11-10-32-15-23(24,25)26/h2-7,12-14H,8-11,15H2,1H3,(H,27,31).
What are the key properties of N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide?
N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 71451077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).