(2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid

C21H26F3N7O2 — CID 167932878

IUPAC(2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CNC[C@H](C)N1Cc1cn(Cc2cc(-c3ccccc3)n[nH]2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N7.C2HF3O2/c1-14-9-20-10-15(2)26(14)13-18-12-25(24-22-18)11-17-8-19(23-21-17)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-8,12,14-15,20H,9-11,13H2,1-2H3,(H,21,23);(H,6,7)/t14-,15+;
InChIKeyXTAIVHDPSKTNBY-KBGJBQQCSA-N
MW465.48 g/mol
LogP2.53
Rot. Bonds5

About (2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid

(2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid (PubChem CID 167932878) has the molecular formula C21H26F3N7O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid
PubChem CID167932878
Molecular FormulaC21H26F3N7O2
Molecular Weight465.48 g/mol
Exact Mass465.21
IUPAC Name(2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CNC[C@H](C)N1Cc1cn(Cc2cc(-c3ccccc3)n[nH]2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N7.C2HF3O2/c1-14-9-20-10-15(2)26(14)13-18-12-25(24-22-18)11-17-8-19(23-21-17)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-8,12,14-15,20H,9-11,13H2,1-2H3,(H,21,23);(H,6,7)/t14-,15+;
InChIKeyXTAIVHDPSKTNBY-KBGJBQQCSA-N
XLogP2.53
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methoxy]acetamide
CID 167772731
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CID 166308511
N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(3-phenyl-1H-pyrazol-5-yl)methanamine;2,2,2-trifluoroacetic acid
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[5-[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]furan-2-yl]methanol
CID 70775613
methyl (2R,4S)-4-methoxy-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxylate
CID 99612817
1-(azetidin-3-ylmethyl)-4-phenyltriazole
CID 86262228
(2-methylpiperazin-1-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 119472810
4-amino-1-[(3-phenyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxamide
CID 166369200
4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
CID 154885616
3-[2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methyl]triazol-4-yl]ethyl]azetidin-3-ol;2,2,2-trifluoroacetic acid
CID 167776557
N-[2-(5-methylfuran-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 57383620
1-(azetidin-3-yl)-4-[(2-fluorophenoxy)methyl]triazole;2,2,2-trifluoroacetic acid
CID 167887297

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid (CID 167932878) is (2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid is C[C@@H]1CNC[C@H](C)N1Cc1cn(Cc2cc(-c3ccccc3)n[nH]2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid?
The InChIKey is XTAIVHDPSKTNBY-KBGJBQQCSA-N. The full InChI is InChI=1S/C19H25N7.C2HF3O2/c1-14-9-20-10-15(2)26(14)13-18-12-25(24-22-18)11-17-8-19(23-21-17)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-8,12,14-15,20H,9-11,13H2,1-2H3,(H,21,23);(H,6,7)/t14-,15+;.
What are the key properties of (2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid?
(2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid has a molecular weight of 465.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-1-[[1-[(3-phenyl-1H-pyrazol-5-yl)methyl]triazol-4-yl]methyl]piperazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167932878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).