(2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one

C21H22F3N5O2 — CID 25352307

IUPAC(2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one
SMILESC[C@@H](On1nnc2ccc(C(F)(F)F)cc21)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22F3N5O2/c1-15(31-29-19-13-17(21(22,23)24)7-8-18(19)25-26-29)20(30)28-11-9-27(10-12-28)14-16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3/t15-/m1/s1
InChIKeyNRMOQBQQHYEEHO-OAHLLOKOSA-N
MW433.43 g/mol
LogP2.61
Rot. Bonds5

About (2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one

(2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one (PubChem CID 25352307) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one
PubChem CID25352307
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name(2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one
SMILESC[C@@H](On1nnc2ccc(C(F)(F)F)cc21)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22F3N5O2/c1-15(31-29-19-13-17(21(22,23)24)7-8-18(19)25-26-29)20(30)28-11-9-27(10-12-28)14-16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3/t15-/m1/s1
InChIKeyNRMOQBQQHYEEHO-OAHLLOKOSA-N
XLogP2.61
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one with MolForge

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Related Compounds

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
N-[(2R)-3-methyl-1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-yl]acetamide
CID 9021256
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 55355067
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1-(4-benzylpiperazin-1-yl)-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxypropan-1-one
CID 4784521
2-[1-oxo-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-2-yl]pyrazole-3-carboxylic acid
CID 19489744
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 17200498
2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetic acid
CID 45034960
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 46544154
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
(2R)-1-(4-benzylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92679201
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one?
The IUPAC name of (2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one (CID 25352307) is (2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one.
What is the SMILES notation for (2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one?
The canonical SMILES for (2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one is C[C@@H](On1nnc2ccc(C(F)(F)F)cc21)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one?
The InChIKey is NRMOQBQQHYEEHO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-15(31-29-19-13-17(21(22,23)24)7-8-18(19)25-26-29)20(30)28-11-9-27(10-12-28)14-16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3/t15-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one?
(2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one has a molecular weight of 433.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperazin-1-yl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropan-1-one is sourced from PubChem (CID 25352307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).