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

C25H31F3N6O — CID 166071529

IUPAC(2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)[C@@H](C)CN1C(=O)NC1CC2(C1)CN(Cc1ccccc1)C2
InChIInChI=1S/C25H31F3N6O/c1-17-13-34(18(2)12-33(17)22-29-10-20(11-30-22)25(26,27)28)23(35)31-21-8-24(9-21)15-32(16-24)14-19-6-4-3-5-7-19/h3-7,10-11,17-18,21H,8-9,12-16H2,1-2H3,(H,31,35)/t17-,18+/m0/s1
InChIKeyYYTXJVNZFMZTKY-ZWKOTPCHSA-N
MW488.56 g/mol
LogP3.77
Rot. Bonds4

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

(2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 166071529) has the molecular formula C25H31F3N6O and a molecular weight of 488.56 g/mol. Its IUPAC name is (2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID166071529
Molecular FormulaC25H31F3N6O
Molecular Weight488.56 g/mol
Exact Mass488.25
IUPAC Name(2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)[C@@H](C)CN1C(=O)NC1CC2(C1)CN(Cc1ccccc1)C2
InChIInChI=1S/C25H31F3N6O/c1-17-13-34(18(2)12-33(17)22-29-10-20(11-30-22)25(26,27)28)23(35)31-21-8-24(9-21)15-32(16-24)14-19-6-4-3-5-7-19/h3-7,10-11,17-18,21H,8-9,12-16H2,1-2H3,(H,31,35)/t17-,18+/m0/s1
InChIKeyYYTXJVNZFMZTKY-ZWKOTPCHSA-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 (2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane
CID 167450352
(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
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) 2-(hydroxymethyl)-6-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 170258242
(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide
CID 166704561
(2R,5S)-N-(1-benzylpiperidin-4-yl)-4-(6-fluoroquinoxalin-2-yl)-2,5-dimethylpiperazine-1-carboxamide
CID 166704745
(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704772
[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 166704853
(2R,6S)-N-[1-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 170258631
(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 166704506
(3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide
CID 166704402
2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 46838882
(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 166704671

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of (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) is (2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is C[C@@H]1CN(c2ncc(C(F)(F)F)cn2)[C@@H](C)CN1C(=O)NC1CC2(C1)CN(Cc1ccccc1)C2.
What is the InChIKey of (2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is YYTXJVNZFMZTKY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H31F3N6O/c1-17-13-34(18(2)12-33(17)22-29-10-20(11-30-22)25(26,27)28)23(35)31-21-8-24(9-21)15-32(16-24)14-19-6-4-3-5-7-19/h3-7,10-11,17-18,21H,8-9,12-16H2,1-2H3,(H,31,35)/t17-,18+/m0/s1.
What are the key properties of (2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide?
(2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-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 (2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166071529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).