(2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide

C25H31F3N6O — CID 166071534

IUPAC(2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-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)NC1CC2(C1)CN(Cc1ccccc1)C2
InChIInChI=1S/C25H31F3N6O/c1-17-12-33(22-11-29-21(10-30-22)25(26,27)28)13-18(2)34(17)23(35)31-20-8-24(9-20)15-32(16-24)14-19-6-4-3-5-7-19/h3-7,10-11,17-18,20H,8-9,12-16H2,1-2H3,(H,31,35)/t17-,18+
InChIKeyGLJZDKDZNIEMAM-HDICACEKSA-N
MW488.56 g/mol
LogP3.77
Rot. Bonds4

About (2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide

(2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide (PubChem CID 166071534) has the molecular formula C25H31F3N6O and a molecular weight of 488.56 g/mol. Its IUPAC name is (2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
PubChem CID166071534
Molecular FormulaC25H31F3N6O
Molecular Weight488.56 g/mol
Exact Mass488.25
IUPAC Name(2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-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)NC1CC2(C1)CN(Cc1ccccc1)C2
InChIInChI=1S/C25H31F3N6O/c1-17-12-33(22-11-29-21(10-30-22)25(26,27)28)13-18(2)34(17)23(35)31-20-8-24(9-20)15-32(16-24)14-19-6-4-3-5-7-19/h3-7,10-11,17-18,20H,8-9,12-16H2,1-2H3,(H,31,35)/t17-,18+
InChIKeyGLJZDKDZNIEMAM-HDICACEKSA-N
XLogP3.77
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide (CID 166071534) is (2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-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)NC1CC2(C1)CN(Cc1ccccc1)C2.
What is the InChIKey of (2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
The InChIKey is GLJZDKDZNIEMAM-HDICACEKSA-N. The full InChI is InChI=1S/C25H31F3N6O/c1-17-12-33(22-11-29-21(10-30-22)25(26,27)28)13-18(2)34(17)23(35)31-20-8-24(9-20)15-32(16-24)14-19-6-4-3-5-7-19/h3-7,10-11,17-18,20H,8-9,12-16H2,1-2H3,(H,31,35)/t17-,18+.
What are the key properties of (2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
(2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide has a molecular weight of 488.56 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166071534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).