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

C17H15ClF3N3O2 — CID 46879964

IUPAC(3-chlorophenyl) 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15ClF3N3O2/c18-12-3-1-4-13(11-12)26-16(25)24-9-7-23(8-10-24)15-14(17(19,20)21)5-2-6-22-15/h1-6,11H,7-10H2
InChIKeyVANQOAFYCGMJFN-UHFFFAOYSA-N
MW385.77 g/mol
LogP4.07
Rot. Bonds2

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

(3-chlorophenyl) 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 46879964) has the molecular formula C17H15ClF3N3O2 and a molecular weight of 385.77 g/mol. Its IUPAC name is (3-chlorophenyl) 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID46879964
Molecular FormulaC17H15ClF3N3O2
Molecular Weight385.77 g/mol
Exact Mass385.08
IUPAC Name(3-chlorophenyl) 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C17H15ClF3N3O2/c18-12-3-1-4-13(11-12)26-16(25)24-9-7-23(8-10-24)15-14(17(19,20)21)5-2-6-22-15/h1-6,11H,7-10H2
InChIKeyVANQOAFYCGMJFN-UHFFFAOYSA-N
XLogP4.07
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of (3-chlorophenyl) 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 46879964) is (3-chlorophenyl) 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for (3-chlorophenyl) 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for (3-chlorophenyl) 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(Oc1cccc(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of (3-chlorophenyl) 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is VANQOAFYCGMJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O2/c18-12-3-1-4-13(11-12)26-16(25)24-9-7-23(8-10-24)15-14(17(19,20)21)5-2-6-22-15/h1-6,11H,7-10H2.
What are the key properties of (3-chlorophenyl) 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
(3-chlorophenyl) 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 385.77 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 46879964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).