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

C25H30F3N5O2 — CID 166071517

IUPAC(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)[C@@H](C)CN1C(=O)OC1CC2(C1)CN(Cc1ccccc1)C2
InChIInChI=1S/C25H30F3N5O2/c1-17-13-33(18(2)12-32(17)22-11-29-21(10-30-22)25(26,27)28)23(34)35-20-8-24(9-20)15-31(16-24)14-19-6-4-3-5-7-19/h3-7,10-11,17-18,20H,8-9,12-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyHQGGTTODEOVERQ-ZWKOTPCHSA-N
MW489.54 g/mol
LogP4.20
Rot. Bonds4

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

(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 166071517) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID166071517
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC Name(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)[C@@H](C)CN1C(=O)OC1CC2(C1)CN(Cc1ccccc1)C2
InChIInChI=1S/C25H30F3N5O2/c1-17-13-33(18(2)12-32(17)22-11-29-21(10-30-22)25(26,27)28)23(34)35-20-8-24(9-20)15-31(16-24)14-19-6-4-3-5-7-19/h3-7,10-11,17-18,20H,8-9,12-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyHQGGTTODEOVERQ-ZWKOTPCHSA-N
XLogP4.20
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(1-benzylpiperidin-4-yl) (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704879
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,6S)-2,6-dimethyl-4-[5-(methylsulfonimidoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 177077748
(2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 166071529
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) 2-(hydroxymethyl)-6-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 170258242
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166705002
(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704772
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate
CID 177077746
2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate
CID 170428570
(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 166704506
(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704553
CID 174134904
CID 174134904
(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704368

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate (CID 166071517) is (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2cnc(C(F)(F)F)cn2)[C@@H](C)CN1C(=O)OC1CC2(C1)CN(Cc1ccccc1)C2.
What is the InChIKey of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is HQGGTTODEOVERQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-17-13-33(18(2)12-32(17)22-11-29-21(10-30-22)25(26,27)28)23(34)35-20-8-24(9-20)15-31(16-24)14-19-6-4-3-5-7-19/h3-7,10-11,17-18,20H,8-9,12-16H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 489.54 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166071517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).