6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide

C23H20F3N3O2 — CID 86272370

IUPAC6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(CN4CCC4)c3)cc2)n1
InChIInChI=1S/C23H20F3N3O2/c24-23(25,26)19-10-9-18(13-16(19)14-29-11-2-12-29)31-17-7-5-15(6-8-17)20-3-1-4-21(28-20)22(27)30/h1,3-10,13H,2,11-12,14H2,(H2,27,30)
InChIKeyMILXIQXMLWGVMI-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.86
Rot. Bonds6

About 6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide

6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (PubChem CID 86272370) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
PubChem CID86272370
Molecular FormulaC23H20F3N3O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(CN4CCC4)c3)cc2)n1
InChIInChI=1S/C23H20F3N3O2/c24-23(25,26)19-10-9-18(13-16(19)14-29-11-2-12-29)31-17-7-5-15(6-8-17)20-3-1-4-21(28-20)22(27)30/h1,3-10,13H,2,11-12,14H2,(H2,27,30)
InChIKeyMILXIQXMLWGVMI-UHFFFAOYSA-N
XLogP4.86
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (CID 86272370) is 6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(CN4CCC4)c3)cc2)n1.
What is the InChIKey of 6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The InChIKey is MILXIQXMLWGVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c24-23(25,26)19-10-9-18(13-16(19)14-29-11-2-12-29)31-17-7-5-15(6-8-17)20-3-1-4-21(28-20)22(27)30/h1,3-10,13H,2,11-12,14H2,(H2,27,30).
What are the key properties of 6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide has a molecular weight of 427.43 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(azetidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 86272370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).