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

C21H21F3N4O2 — CID 139318511

IUPAC(5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)Oc3cncc(C#N)c3)[C@H](C)C2)cccc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O2/c1-14-12-27(13-17-4-3-5-19(15(17)2)21(22,23)24)6-7-28(14)20(29)30-18-8-16(9-25)10-26-11-18/h3-5,8,10-11,14H,6-7,12-13H2,1-2H3/t14-/m1/s1
InChIKeyXKSYEMIFDAAMKN-CQSZACIVSA-N
MW418.42 g/mol
LogP3.99
Rot. Bonds3

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

(5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 139318511) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID139318511
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name(5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)Oc3cncc(C#N)c3)[C@H](C)C2)cccc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O2/c1-14-12-27(13-17-4-3-5-19(15(17)2)21(22,23)24)6-7-28(14)20(29)30-18-8-16(9-25)10-26-11-18/h3-5,8,10-11,14H,6-7,12-13H2,1-2H3/t14-/m1/s1
InChIKeyXKSYEMIFDAAMKN-CQSZACIVSA-N
XLogP3.99
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 139318511) is (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is Cc1c(CN2CCN(C(=O)Oc3cncc(C#N)c3)[C@H](C)C2)cccc1C(F)(F)F.
What is the InChIKey of (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is XKSYEMIFDAAMKN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-14-12-27(13-17-4-3-5-19(15(17)2)21(22,23)24)6-7-28(14)20(29)30-18-8-16(9-25)10-26-11-18/h3-5,8,10-11,14H,6-7,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
(5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 418.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139318511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).