(1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate

C23H28F3N5O2 — CID 166704503

IUPAC(1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28F3N5O2/c1-17-15-30(21-14-27-20(13-28-21)23(24,25)26)11-12-31(17)22(32)33-19-7-9-29(10-8-19)16-18-5-3-2-4-6-18/h2-6,13-14,17,19H,7-12,15-16H2,1H3/t17-/m1/s1
InChIKeyRDFUFEGRRKFLLU-QGZVFWFLSA-N
MW463.50 g/mol
LogP3.81
Rot. Bonds4

About (1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate

(1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 166704503) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID166704503
Molecular FormulaC23H28F3N5O2
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC Name(1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28F3N5O2/c1-17-15-30(21-14-27-20(13-28-21)23(24,25)26)11-12-31(17)22(32)33-19-7-9-29(10-8-19)16-18-5-3-2-4-6-18/h2-6,13-14,17,19H,7-12,15-16H2,1H3/t17-/m1/s1
InChIKeyRDFUFEGRRKFLLU-QGZVFWFLSA-N
XLogP3.81
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of (1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate (CID 166704503) is (1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for (1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for (1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)OC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is RDFUFEGRRKFLLU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28F3N5O2/c1-17-15-30(21-14-27-20(13-28-21)23(24,25)26)11-12-31(17)22(32)33-19-7-9-29(10-8-19)16-18-5-3-2-4-6-18/h2-6,13-14,17,19H,7-12,15-16H2,1H3/t17-/m1/s1.
What are the key properties of (1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
(1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 463.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166704503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).