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

C25H24F3N3O2 — CID 86273075

IUPAC6-[4-[2-(1-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESCC(c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(C(N)=O)n2)cc1)N1CCCC1
InChIInChI=1S/C25H24F3N3O2/c1-16(31-13-2-3-14-31)20-15-18(25(26,27)28)9-12-23(20)33-19-10-7-17(8-11-19)21-5-4-6-22(30-21)24(29)32/h4-12,15-16H,2-3,13-14H2,1H3,(H2,29,32)
InChIKeyPQJKUMYMIWGMAZ-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.82
Rot. Bonds6

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

6-[4-[2-(1-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (PubChem CID 86273075) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 6-[4-[2-(1-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[2-(1-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
PubChem CID86273075
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name6-[4-[2-(1-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESCC(c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(C(N)=O)n2)cc1)N1CCCC1
InChIInChI=1S/C25H24F3N3O2/c1-16(31-13-2-3-14-31)20-15-18(25(26,27)28)9-12-23(20)33-19-10-7-17(8-11-19)21-5-4-6-22(30-21)24(29)32/h4-12,15-16H,2-3,13-14H2,1H3,(H2,29,32)
InChIKeyPQJKUMYMIWGMAZ-UHFFFAOYSA-N
XLogP5.82
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(1-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-[2-(1-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (CID 86273075) is 6-[4-[2-(1-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[2-(1-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-[2-(1-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is CC(c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc(C(N)=O)n2)cc1)N1CCCC1.
What is the InChIKey of 6-[4-[2-(1-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The InChIKey is PQJKUMYMIWGMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-16(31-13-2-3-14-31)20-15-18(25(26,27)28)9-12-23(20)33-19-10-7-17(8-11-19)21-5-4-6-22(30-21)24(29)32/h4-12,15-16H,2-3,13-14H2,1H3,(H2,29,32).
What are the key properties of 6-[4-[2-(1-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
6-[4-[2-(1-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide has a molecular weight of 455.48 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(1-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 86273075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).