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

C25H33F3N6O — CID 162370397

IUPAC(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H33F3N6O/c1-19-17-33(23-16-30-22(15-31-23)25(26,27)28)13-14-34(19)24(35)29-10-7-20-8-11-32(12-9-20)18-21-5-3-2-4-6-21/h2-6,15-16,19-20H,7-14,17-18H2,1H3,(H,29,35)/t19-/m1/s1
InChIKeyKMDYYADFJDYVEA-LJQANCHMSA-N
MW490.57 g/mol
LogP4.02
Rot. Bonds6

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

(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide (PubChem CID 162370397) has the molecular formula C25H33F3N6O and a molecular weight of 490.57 g/mol. Its IUPAC name is (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
PubChem CID162370397
Molecular FormulaC25H33F3N6O
Molecular Weight490.57 g/mol
Exact Mass490.27
IUPAC Name(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H33F3N6O/c1-19-17-33(23-16-30-22(15-31-23)25(26,27)28)13-14-34(19)24(35)29-10-7-20-8-11-32(12-9-20)18-21-5-3-2-4-6-21/h2-6,15-16,19-20H,7-14,17-18H2,1H3,(H,29,35)/t19-/m1/s1
InChIKeyKMDYYADFJDYVEA-LJQANCHMSA-N
XLogP4.02
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide (CID 162370397) is (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide is C[C@@H]1CN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
The InChIKey is KMDYYADFJDYVEA-LJQANCHMSA-N. The full InChI is InChI=1S/C25H33F3N6O/c1-19-17-33(23-16-30-22(15-31-23)25(26,27)28)13-14-34(19)24(35)29-10-7-20-8-11-32(12-9-20)18-21-5-3-2-4-6-21/h2-6,15-16,19-20H,7-14,17-18H2,1H3,(H,29,35)/t19-/m1/s1.
What are the key properties of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 162370397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).