(5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C19H19F4N3O3 — CID 135320816

IUPAC(5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN2CCN(C(=O)Oc3cncc(F)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H19F4N3O3/c1-28-17-3-2-13(8-16(17)19(21,22)23)12-25-4-6-26(7-5-25)18(27)29-15-9-14(20)10-24-11-15/h2-3,8-11H,4-7,12H2,1H3
InChIKeyXAMYFRLWYDUXSE-UHFFFAOYSA-N
MW413.37 g/mol
LogP3.56
Rot. Bonds4

About (5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

(5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 135320816) has the molecular formula C19H19F4N3O3 and a molecular weight of 413.37 g/mol. Its IUPAC name is (5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID135320816
Molecular FormulaC19H19F4N3O3
Molecular Weight413.37 g/mol
Exact Mass413.14
IUPAC Name(5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN2CCN(C(=O)Oc3cncc(F)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C19H19F4N3O3/c1-28-17-3-2-13(8-16(17)19(21,22)23)12-25-4-6-26(7-5-25)18(27)29-15-9-14(20)10-24-11-15/h2-3,8-11H,4-7,12H2,1H3
InChIKeyXAMYFRLWYDUXSE-UHFFFAOYSA-N
XLogP3.56
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 135320816) is (5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is COc1ccc(CN2CCN(C(=O)Oc3cncc(F)c3)CC2)cc1C(F)(F)F.
What is the InChIKey of (5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is XAMYFRLWYDUXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O3/c1-28-17-3-2-13(8-16(17)19(21,22)23)12-25-4-6-26(7-5-25)18(27)29-15-9-14(20)10-24-11-15/h2-3,8-11H,4-7,12H2,1H3.
What are the key properties of (5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
(5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 413.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-pyridinyl) 4-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135320816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).