(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide

C26H35F3N6O — CID 153327376

IUPAC(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)C[C@@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H35F3N6O/c1-19-16-34(24-15-31-23(14-32-24)26(27,28)29)17-20(2)35(19)25(36)30-11-8-21-9-12-33(13-10-21)18-22-6-4-3-5-7-22/h3-7,14-15,19-21H,8-13,16-18H2,1-2H3,(H,30,36)/t19-,20-/m1/s1
InChIKeyKKOOZXHGLNSYOQ-WOJBJXKFSA-N
MW504.60 g/mol
LogP4.41
Rot. Bonds6

About (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide

(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide (PubChem CID 153327376) has the molecular formula C26H35F3N6O and a molecular weight of 504.60 g/mol. Its IUPAC name is (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
PubChem CID153327376
Molecular FormulaC26H35F3N6O
Molecular Weight504.60 g/mol
Exact Mass504.28
IUPAC Name(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)C[C@@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H35F3N6O/c1-19-16-34(24-15-31-23(14-32-24)26(27,28)29)17-20(2)35(19)25(36)30-11-8-21-9-12-33(13-10-21)18-22-6-4-3-5-7-22/h3-7,14-15,19-21H,8-13,16-18H2,1-2H3,(H,30,36)/t19-,20-/m1/s1
InChIKeyKKOOZXHGLNSYOQ-WOJBJXKFSA-N
XLogP4.41
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide (CID 153327376) is (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide is C[C@@H]1CN(c2cnc(C(F)(F)F)cn2)C[C@@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
The InChIKey is KKOOZXHGLNSYOQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H35F3N6O/c1-19-16-34(24-15-31-23(14-32-24)26(27,28)29)17-20(2)35(19)25(36)30-11-8-21-9-12-33(13-10-21)18-22-6-4-3-5-7-22/h3-7,14-15,19-21H,8-13,16-18H2,1-2H3,(H,30,36)/t19-,20-/m1/s1.
What are the key properties of (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 153327376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).