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

C22H19F4N3O4 — CID 66843805

IUPAC2-amino-N-[[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
SMILESCOCc1ccc(C(=O)NCc2ccc(Oc3ccc(OC(F)(F)F)cc3F)cc2)c(N)n1
InChIInChI=1S/C22H19F4N3O4/c1-31-12-14-4-8-17(20(27)29-14)21(30)28-11-13-2-5-15(6-3-13)32-19-9-7-16(10-18(19)23)33-22(24,25)26/h2-10H,11-12H2,1H3,(H2,27,29)(H,28,30)
InChIKeyOBDGPNDGQABICN-UHFFFAOYSA-N
MW465.40 g/mol
LogP4.57
Rot. Bonds8

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

2-amino-N-[[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide (PubChem CID 66843805) has the molecular formula C22H19F4N3O4 and a molecular weight of 465.40 g/mol. Its IUPAC name is 2-amino-N-[[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
PubChem CID66843805
Molecular FormulaC22H19F4N3O4
Molecular Weight465.40 g/mol
Exact Mass465.13
IUPAC Name2-amino-N-[[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
SMILESCOCc1ccc(C(=O)NCc2ccc(Oc3ccc(OC(F)(F)F)cc3F)cc2)c(N)n1
InChIInChI=1S/C22H19F4N3O4/c1-31-12-14-4-8-17(20(27)29-14)21(30)28-11-13-2-5-15(6-3-13)32-19-9-7-16(10-18(19)23)33-22(24,25)26/h2-10H,11-12H2,1H3,(H2,27,29)(H,28,30)
InChIKeyOBDGPNDGQABICN-UHFFFAOYSA-N
XLogP4.57
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide (CID 66843805) is 2-amino-N-[[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide is COCc1ccc(C(=O)NCc2ccc(Oc3ccc(OC(F)(F)F)cc3F)cc2)c(N)n1.
What is the InChIKey of 2-amino-N-[[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
The InChIKey is OBDGPNDGQABICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O4/c1-31-12-14-4-8-17(20(27)29-14)21(30)28-11-13-2-5-15(6-3-13)32-19-9-7-16(10-18(19)23)33-22(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-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
2-amino-N-[[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide has a molecular weight of 465.40 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 66843805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).