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

C27H38F3N5O2 — CID 156749541

IUPAC2-(1-benzylpiperidin-4-yl)ethyl 2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate;ethane
SMILESCC.CC1CN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)OCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32F3N5O2.C2H6/c1-19-17-32(23-16-29-22(15-30-23)25(26,27)28)12-13-33(19)24(34)35-14-9-20-7-10-31(11-8-20)18-21-5-3-2-4-6-21;1-2/h2-6,15-16,19-20H,7-14,17-18H2,1H3;1-2H3
InChIKeyDJUQYIOOXDWPPU-UHFFFAOYSA-N
MW521.63 g/mol
LogP5.47
Rot. Bonds6

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

2-(1-benzylpiperidin-4-yl)ethyl 2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate;ethane (PubChem CID 156749541) has the molecular formula C27H38F3N5O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)ethyl 2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)ethyl 2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate;ethane
PubChem CID156749541
Molecular FormulaC27H38F3N5O2
Molecular Weight521.63 g/mol
Exact Mass521.30
IUPAC Name2-(1-benzylpiperidin-4-yl)ethyl 2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate;ethane
SMILESCC.CC1CN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)OCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32F3N5O2.C2H6/c1-19-17-32(23-16-29-22(15-30-23)25(26,27)28)12-13-33(19)24(34)35-14-9-20-7-10-31(11-8-20)18-21-5-3-2-4-6-21;1-2/h2-6,15-16,19-20H,7-14,17-18H2,1H3;1-2H3
InChIKeyDJUQYIOOXDWPPU-UHFFFAOYSA-N
XLogP5.47
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)ethyl 2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate;ethane?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)ethyl 2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate;ethane (CID 156749541) is 2-(1-benzylpiperidin-4-yl)ethyl 2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)ethyl 2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate;ethane?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)ethyl 2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate;ethane is CC.CC1CN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)OCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)ethyl 2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate;ethane?
The InChIKey is DJUQYIOOXDWPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O2.C2H6/c1-19-17-32(23-16-29-22(15-30-23)25(26,27)28)12-13-33(19)24(34)35-14-9-20-7-10-31(11-8-20)18-21-5-3-2-4-6-21;1-2/h2-6,15-16,19-20H,7-14,17-18H2,1H3;1-2H3.
What are the key properties of 2-(1-benzylpiperidin-4-yl)ethyl 2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate;ethane?
2-(1-benzylpiperidin-4-yl)ethyl 2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate;ethane has a molecular weight of 521.63 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)ethyl 2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 156749541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).