[3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C18H15F6N3O2 — CID 46879962

IUPAC[3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C18H15F6N3O2/c19-17(20,21)12-3-1-4-13(11-12)29-16(28)27-9-7-26(8-10-27)15-14(18(22,23)24)5-2-6-25-15/h1-6,11H,7-10H2
InChIKeyVOPPBFQLAPMDPK-UHFFFAOYSA-N
MW419.33 g/mol
LogP4.44
Rot. Bonds2

About [3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

[3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 46879962) has the molecular formula C18H15F6N3O2 and a molecular weight of 419.33 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID46879962
Molecular FormulaC18H15F6N3O2
Molecular Weight419.33 g/mol
Exact Mass419.11
IUPAC Name[3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C18H15F6N3O2/c19-17(20,21)12-3-1-4-13(11-12)29-16(28)27-9-7-26(8-10-27)15-14(18(22,23)24)5-2-6-25-15/h1-6,11H,7-10H2
InChIKeyVOPPBFQLAPMDPK-UHFFFAOYSA-N
XLogP4.44
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 46879962) is [3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(Oc1cccc(C(F)(F)F)c1)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is VOPPBFQLAPMDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O2/c19-17(20,21)12-3-1-4-13(11-12)29-16(28)27-9-7-26(8-10-27)15-14(18(22,23)24)5-2-6-25-15/h1-6,11H,7-10H2.
What are the key properties of [3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
[3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 419.33 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 46879962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).