[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate

C23H23F3N4O4 — CID 11260073

IUPAC[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate
SMILESCc1cc(CCN2CCN(C(=O)Oc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)CC2)on1
InChIInChI=1S/C23H23F3N4O4/c1-16-14-20(34-28-16)8-9-29-10-12-30(13-11-29)22(31)33-19-5-3-18(4-6-19)32-21-7-2-17(15-27-21)23(24,25)26/h2-7,14-15H,8-13H2,1H3
InChIKeyHYAPBOJHICDRGN-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.55
Rot. Bonds6

About [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate

[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate (PubChem CID 11260073) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate
PubChem CID11260073
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate
SMILESCc1cc(CCN2CCN(C(=O)Oc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)CC2)on1
InChIInChI=1S/C23H23F3N4O4/c1-16-14-20(34-28-16)8-9-29-10-12-30(13-11-29)22(31)33-19-5-3-18(4-6-19)32-21-7-2-17(15-27-21)23(24,25)26/h2-7,14-15H,8-13H2,1H3
InChIKeyHYAPBOJHICDRGN-UHFFFAOYSA-N
XLogP4.55
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate (CID 11260073) is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate is Cc1cc(CCN2CCN(C(=O)Oc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)CC2)on1.
What is the InChIKey of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is HYAPBOJHICDRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-16-14-20(34-28-16)8-9-29-10-12-30(13-11-29)22(31)33-19-5-3-18(4-6-19)32-21-7-2-17(15-27-21)23(24,25)26/h2-7,14-15H,8-13H2,1H3.
What are the key properties of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate?
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 476.46 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 11260073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).