(5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate

C19H19F4N3O3 — CID 139318507

IUPAC(5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cccc(OC(F)(F)F)c2)CCN1C(=O)Oc1cncc(F)c1
InChIInChI=1S/C19H19F4N3O3/c1-13-11-25(12-14-3-2-4-16(7-14)29-19(21,22)23)5-6-26(13)18(27)28-17-8-15(20)9-24-10-17/h2-4,7-10,13H,5-6,11-12H2,1H3/t13-/m1/s1
InChIKeyAOQXQEXFKWRHGD-CYBMUJFWSA-N
MW413.37 g/mol
LogP3.82
Rot. Bonds4

About (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate

(5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 139318507) has the molecular formula C19H19F4N3O3 and a molecular weight of 413.37 g/mol. Its IUPAC name is (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
PubChem CID139318507
Molecular FormulaC19H19F4N3O3
Molecular Weight413.37 g/mol
Exact Mass413.14
IUPAC Name(5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cccc(OC(F)(F)F)c2)CCN1C(=O)Oc1cncc(F)c1
InChIInChI=1S/C19H19F4N3O3/c1-13-11-25(12-14-3-2-4-16(7-14)29-19(21,22)23)5-6-26(13)18(27)28-17-8-15(20)9-24-10-17/h2-4,7-10,13H,5-6,11-12H2,1H3/t13-/m1/s1
InChIKeyAOQXQEXFKWRHGD-CYBMUJFWSA-N
XLogP3.82
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 ≤ 53.82
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) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate (CID 139318507) is (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate is C[C@@H]1CN(Cc2cccc(OC(F)(F)F)c2)CCN1C(=O)Oc1cncc(F)c1.
What is the InChIKey of (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is AOQXQEXFKWRHGD-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19F4N3O3/c1-13-11-25(12-14-3-2-4-16(7-14)29-19(21,22)23)5-6-26(13)18(27)28-17-8-15(20)9-24-10-17/h2-4,7-10,13H,5-6,11-12H2,1H3/t13-/m1/s1.
What are the key properties of (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
(5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 413.37 g/mol, XLogP of 3.82, 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) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139318507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).