[4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate

C18H18F3N3O2 — CID 46880022

IUPAC[4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)14-4-6-16(7-5-14)26-17(25)24-11-9-23(10-12-24)13-15-3-1-2-8-22-15/h1-8H,9-13H2
InChIKeyKXXXIKKXBFGUQQ-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.42
Rot. Bonds3

About [4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate

[4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate (PubChem CID 46880022) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
PubChem CID46880022
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name[4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)14-4-6-16(7-5-14)26-17(25)24-11-9-23(10-12-24)13-15-3-1-2-8-22-15/h1-8H,9-13H2
InChIKeyKXXXIKKXBFGUQQ-UHFFFAOYSA-N
XLogP3.42
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate (CID 46880022) is [4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate is O=C(Oc1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
The InChIKey is KXXXIKKXBFGUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c19-18(20,21)14-4-6-16(7-5-14)26-17(25)24-11-9-23(10-12-24)13-15-3-1-2-8-22-15/h1-8H,9-13H2.
What are the key properties of [4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
[4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate has a molecular weight of 365.36 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 46880022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).