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

C24H22F3N3O2 — CID 86275236

IUPAC6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CCCC3)cc2)n1
InChIInChI=1S/C24H22F3N3O2/c25-24(26,27)18-8-11-22(17(14-18)15-30-12-1-2-13-30)32-19-9-6-16(7-10-19)20-4-3-5-21(29-20)23(28)31/h3-11,14H,1-2,12-13,15H2,(H2,28,31)
InChIKeyHSSROSZOJWBWKL-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.25
Rot. Bonds6

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

6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (PubChem CID 86275236) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is 6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
PubChem CID86275236
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Name6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CCCC3)cc2)n1
InChIInChI=1S/C24H22F3N3O2/c25-24(26,27)18-8-11-22(17(14-18)15-30-12-1-2-13-30)32-19-9-6-16(7-10-19)20-4-3-5-21(29-20)23(28)31/h3-11,14H,1-2,12-13,15H2,(H2,28,31)
InChIKeyHSSROSZOJWBWKL-UHFFFAOYSA-N
XLogP5.25
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (CID 86275236) is 6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CCCC3)cc2)n1.
What is the InChIKey of 6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The InChIKey is HSSROSZOJWBWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c25-24(26,27)18-8-11-22(17(14-18)15-30-12-1-2-13-30)32-19-9-6-16(7-10-19)20-4-3-5-21(29-20)23(28)31/h3-11,14H,1-2,12-13,15H2,(H2,28,31).
What are the key properties of 6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide has a molecular weight of 441.45 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 86275236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).