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2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine

C22H23F3N4O — CID 110267636

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine
SMILESFC(F)(F)c1cccc(OCCc2cc(C3CCCN3Cc3ccccn3)n[nH]2)c1
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)16-5-3-7-19(13-16)30-12-9-17-14-20(28-27-17)21-8-4-11-29(21)15-18-6-1-2-10-26-18/h1-3,5-7,10,13-14,21H,4,8-9,11-12,15H2,(H,27,28)
InChIKeyNGBWHQAWJNXYNW-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.78
Rot. Bonds7

About 2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine

2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine (PubChem CID 110267636) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine
PubChem CID110267636
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine
SMILESFC(F)(F)c1cccc(OCCc2cc(C3CCCN3Cc3ccccn3)n[nH]2)c1
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)16-5-3-7-19(13-16)30-12-9-17-14-20(28-27-17)21-8-4-11-29(21)15-18-6-1-2-10-26-18/h1-3,5-7,10,13-14,21H,4,8-9,11-12,15H2,(H,27,28)
InChIKeyNGBWHQAWJNXYNW-UHFFFAOYSA-N
XLogP4.78
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine?
The IUPAC name of 2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine (CID 110267636) is 2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine.
What is the SMILES notation for 2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine?
The canonical SMILES for 2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine is FC(F)(F)c1cccc(OCCc2cc(C3CCCN3Cc3ccccn3)n[nH]2)c1.
What is the InChIKey of 2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine?
The InChIKey is NGBWHQAWJNXYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c23-22(24,25)16-5-3-7-19(13-16)30-12-9-17-14-20(28-27-17)21-8-4-11-29(21)15-18-6-1-2-10-26-18/h1-3,5-7,10,13-14,21H,4,8-9,11-12,15H2,(H,27,28).
What are the key properties of 2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine?
2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine has a molecular weight of 416.45 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine is sourced from PubChem (CID 110267636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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