[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate

C21H24F3N3O3 — CID 57455852

IUPAC[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate
SMILESCCCCN1CCN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C21H24F3N3O3/c1-2-3-10-26-11-13-27(14-12-26)20(28)30-18-7-5-17(6-8-18)29-19-9-4-16(15-25-19)21(22,23)24/h4-9,15H,2-3,10-14H2,1H3
InChIKeyAXAPFKGKLAJPHY-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.81
Rot. Bonds6

About [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate

[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate (PubChem CID 57455852) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate
PubChem CID57455852
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate
SMILESCCCCN1CCN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC1
InChIInChI=1S/C21H24F3N3O3/c1-2-3-10-26-11-13-27(14-12-26)20(28)30-18-7-5-17(6-8-18)29-19-9-4-16(15-25-19)21(22,23)24/h4-9,15H,2-3,10-14H2,1H3
InChIKeyAXAPFKGKLAJPHY-UHFFFAOYSA-N
XLogP4.81
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
CID 11784802
6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid
CID 11364096
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate
CID 11225224
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
CID 11385613
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(hydroxymethyl)piperidine-1-carboxylate
CID 23636024
4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid
CID 161479329
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
pyrrolidin-1-yl-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 78824899
butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate
CID 150451015
butyl 2-methyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexanoate
CID 139807732
[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 24547998
N-(2-piperazin-1-ylethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;dihydrochloride
CID 119448381

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate?
The IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate (CID 57455852) is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate?
The canonical SMILES for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate is CCCCN1CCN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC1.
What is the InChIKey of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate?
The InChIKey is AXAPFKGKLAJPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-2-3-10-26-11-13-27(14-12-26)20(28)30-18-7-5-17(6-8-18)29-19-9-4-16(15-25-19)21(22,23)24/h4-9,15H,2-3,10-14H2,1H3.
What are the key properties of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate?
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate is sourced from PubChem (CID 57455852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).