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

C20H19F3N4O3 — CID 139318506

IUPAC(5-cyano-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(C#N)c1
InChIInChI=1S/C20H19F3N4O3/c1-14-12-26(13-15-3-2-4-17(7-15)30-20(21,22)23)5-6-27(14)19(28)29-18-8-16(9-24)10-25-11-18/h2-4,7-8,10-11,14H,5-6,12-13H2,1H3/t14-/m1/s1
InChIKeyWGOFKSCABXWBGU-CQSZACIVSA-N
MW420.39 g/mol
LogP3.56
Rot. Bonds4

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

(5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 139318506) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
PubChem CID139318506
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name(5-cyano-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(C#N)c1
InChIInChI=1S/C20H19F3N4O3/c1-14-12-26(13-15-3-2-4-17(7-15)30-20(21,22)23)5-6-27(14)19(28)29-18-8-16(9-24)10-25-11-18/h2-4,7-8,10-11,14H,5-6,12-13H2,1H3/t14-/m1/s1
InChIKeyWGOFKSCABXWBGU-CQSZACIVSA-N
XLogP3.56
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate (CID 139318506) is (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-cyano-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(C#N)c1.
What is the InChIKey of (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is WGOFKSCABXWBGU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-14-12-26(13-15-3-2-4-17(7-15)30-20(21,22)23)5-6-27(14)19(28)29-18-8-16(9-24)10-25-11-18/h2-4,7-8,10-11,14H,5-6,12-13H2,1H3/t14-/m1/s1.
What are the key properties of (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
(5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 420.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139318506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).