6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide

C23H19F6N3O2 — CID 86272607

IUPAC6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(CNCCC(F)(F)F)c3)cc2)n1
InChIInChI=1S/C23H19F6N3O2/c24-22(25,26)10-11-31-13-15-12-17(8-9-18(15)23(27,28)29)34-16-6-4-14(5-7-16)19-2-1-3-20(32-19)21(30)33/h1-9,12,31H,10-11,13H2,(H2,30,33)
InChIKeyXNKPKGRIEQGGKV-UHFFFAOYSA-N
MW483.41 g/mol
LogP5.70
Rot. Bonds8

About 6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide

6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide (PubChem CID 86272607) has the molecular formula C23H19F6N3O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is 6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide
PubChem CID86272607
Molecular FormulaC23H19F6N3O2
Molecular Weight483.41 g/mol
Exact Mass483.14
IUPAC Name6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(CNCCC(F)(F)F)c3)cc2)n1
InChIInChI=1S/C23H19F6N3O2/c24-22(25,26)10-11-31-13-15-12-17(8-9-18(15)23(27,28)29)34-16-6-4-14(5-7-16)19-2-1-3-20(32-19)21(30)33/h1-9,12,31H,10-11,13H2,(H2,30,33)
InChIKeyXNKPKGRIEQGGKV-UHFFFAOYSA-N
XLogP5.70
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide (CID 86272607) is 6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide is NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(CNCCC(F)(F)F)c3)cc2)n1.
What is the InChIKey of 6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide?
The InChIKey is XNKPKGRIEQGGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O2/c24-22(25,26)10-11-31-13-15-12-17(8-9-18(15)23(27,28)29)34-16-6-4-14(5-7-16)19-2-1-3-20(32-19)21(30)33/h1-9,12,31H,10-11,13H2,(H2,30,33).
What are the key properties of 6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide?
6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide has a molecular weight of 483.41 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(trifluoromethyl)-3-[(3,3,3-trifluoropropylamino)methyl]phenoxy]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 86272607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).