2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C25H24F3N3O3 — CID 66586794

IUPAC2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESNc1ccc(OC2CCOCC2)cc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C25H24F3N3O3/c26-25(27,28)18-3-1-2-16(12-18)15-31-24(32)17-6-9-30-23(13-17)21-14-20(4-5-22(21)29)34-19-7-10-33-11-8-19/h1-6,9,12-14,19H,7-8,10-11,15,29H2,(H,31,32)
InChIKeyVXAMPBGELNYAKJ-UHFFFAOYSA-N
MW471.48 g/mol
LogP4.84
Rot. Bonds6

About 2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66586794) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID66586794
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESNc1ccc(OC2CCOCC2)cc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C25H24F3N3O3/c26-25(27,28)18-3-1-2-16(12-18)15-31-24(32)17-6-9-30-23(13-17)21-14-20(4-5-22(21)29)34-19-7-10-33-11-8-19/h1-6,9,12-14,19H,7-8,10-11,15,29H2,(H,31,32)
InChIKeyVXAMPBGELNYAKJ-UHFFFAOYSA-N
XLogP4.84
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66586794) is 2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is Nc1ccc(OC2CCOCC2)cc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is VXAMPBGELNYAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c26-25(27,28)18-3-1-2-16(12-18)15-31-24(32)17-6-9-30-23(13-17)21-14-20(4-5-22(21)29)34-19-7-10-33-11-8-19/h1-6,9,12-14,19H,7-8,10-11,15,29H2,(H,31,32).
What are the key properties of 2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 471.48 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(oxan-4-yloxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66586794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).