(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate

C25H32F3N5O2 — CID 166704553

IUPAC(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)OCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32F3N5O2/c1-18-14-32(23-13-29-22(12-30-23)25(26,27)28)15-19(2)33(18)24(34)35-17-21-8-10-31(11-9-21)16-20-6-4-3-5-7-20/h3-7,12-13,18-19,21H,8-11,14-17H2,1-2H3/t18-,19+
InChIKeyRNZQKIBJEIBMTP-KDURUIRLSA-N
MW491.56 g/mol
LogP4.44
Rot. Bonds5

About (1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate

(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 166704553) has the molecular formula C25H32F3N5O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID166704553
Molecular FormulaC25H32F3N5O2
Molecular Weight491.56 g/mol
Exact Mass491.25
IUPAC Name(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)OCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32F3N5O2/c1-18-14-32(23-13-29-22(12-30-23)25(26,27)28)15-19(2)33(18)24(34)35-17-21-8-10-31(11-9-21)16-20-6-4-3-5-7-20/h3-7,12-13,18-19,21H,8-11,14-17H2,1-2H3/t18-,19+
InChIKeyRNZQKIBJEIBMTP-KDURUIRLSA-N
XLogP4.44
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704368
CID 174041923
CID 174041923
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-methoxypyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 140942757
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166705002
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 140942728
(1-benzylpiperidin-4-yl) (2R,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carboxylate
CID 166704535
2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate
CID 170428570
(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704572
(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 167450317
(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide
CID 129105456
(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
5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine
CID 150574280

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate (CID 166704553) is (1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for (1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2cnc(C(F)(F)F)cn2)C[C@H](C)N1C(=O)OCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is RNZQKIBJEIBMTP-KDURUIRLSA-N. The full InChI is InChI=1S/C25H32F3N5O2/c1-18-14-32(23-13-29-22(12-30-23)25(26,27)28)15-19(2)33(18)24(34)35-17-21-8-10-31(11-9-21)16-20-6-4-3-5-7-20/h3-7,12-13,18-19,21H,8-11,14-17H2,1-2H3/t18-,19+.
What are the key properties of (1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 491.56 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166704553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).