[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate

C22H22F3N5O3 — CID 11408568

IUPAC[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCN(CCc2cnc[nH]2)CC1
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)16-1-6-20(27-13-16)32-18-2-4-19(5-3-18)33-21(31)30-11-9-29(10-12-30)8-7-17-14-26-15-28-17/h1-6,13-15H,7-12H2,(H,26,28)
InChIKeyYMSFSQYISFKKCE-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.97
Rot. Bonds6

About [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate

[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate (PubChem CID 11408568) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate
PubChem CID11408568
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCN(CCc2cnc[nH]2)CC1
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)16-1-6-20(27-13-16)32-18-2-4-19(5-3-18)33-21(31)30-11-9-29(10-12-30)8-7-17-14-26-15-28-17/h1-6,13-15H,7-12H2,(H,26,28)
InChIKeyYMSFSQYISFKKCE-UHFFFAOYSA-N
XLogP3.97
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate (CID 11408568) is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate is O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCN(CCc2cnc[nH]2)CC1.
What is the InChIKey of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is YMSFSQYISFKKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c23-22(24,25)16-1-6-20(27-13-16)32-18-2-4-19(5-3-18)33-21(31)30-11-9-29(10-12-30)8-7-17-14-26-15-28-17/h1-6,13-15H,7-12H2,(H,26,28).
What are the key properties of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate?
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 461.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 11408568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).