2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide

C22H19F4N3O3 — CID 66844139

IUPAC2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
SMILESCOCc1ccc(C(=O)NCc2ccc(Oc3ccc(C(F)(F)F)cc3F)cc2)c(N)n1
InChIInChI=1S/C22H19F4N3O3/c1-31-12-15-5-8-17(20(27)29-15)21(30)28-11-13-2-6-16(7-3-13)32-19-9-4-14(10-18(19)23)22(24,25)26/h2-10H,11-12H2,1H3,(H2,27,29)(H,28,30)
InChIKeyOEOIOJBZBMGXKZ-UHFFFAOYSA-N
MW449.40 g/mol
LogP4.69
Rot. Bonds7

About 2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide

2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide (PubChem CID 66844139) has the molecular formula C22H19F4N3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is 2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
PubChem CID66844139
Molecular FormulaC22H19F4N3O3
Molecular Weight449.40 g/mol
Exact Mass449.14
IUPAC Name2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
SMILESCOCc1ccc(C(=O)NCc2ccc(Oc3ccc(C(F)(F)F)cc3F)cc2)c(N)n1
InChIInChI=1S/C22H19F4N3O3/c1-31-12-15-5-8-17(20(27)29-15)21(30)28-11-13-2-6-16(7-3-13)32-19-9-4-14(10-18(19)23)22(24,25)26/h2-10H,11-12H2,1H3,(H2,27,29)(H,28,30)
InChIKeyOEOIOJBZBMGXKZ-UHFFFAOYSA-N
XLogP4.69
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide (CID 66844139) is 2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide is COCc1ccc(C(=O)NCc2ccc(Oc3ccc(C(F)(F)F)cc3F)cc2)c(N)n1.
What is the InChIKey of 2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
The InChIKey is OEOIOJBZBMGXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O3/c1-31-12-15-5-8-17(20(27)29-15)21(30)28-11-13-2-6-16(7-3-13)32-19-9-4-14(10-18(19)23)22(24,25)26/h2-10H,11-12H2,1H3,(H2,27,29)(H,28,30).
What are the key properties of 2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide has a molecular weight of 449.40 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-[2-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 66844139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).