[3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid

C22H25F3N6O3 — CID 154889274

IUPAC[3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncc(C(=O)N2CCCC(Cn3cc(Cc4ccccc4)nn3)C2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N6O.C2HF3O2/c1-15-21-11-19(22-15)20(27)25-9-5-8-17(12-25)13-26-14-18(23-24-26)10-16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,22);(H,6,7)
InChIKeyNXMZOFKVEUEVIK-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.09
Rot. Bonds5

About [3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid

[3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154889274) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is [3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154889274
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Name[3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ncc(C(=O)N2CCCC(Cn3cc(Cc4ccccc4)nn3)C2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N6O.C2HF3O2/c1-15-21-11-19(22-15)20(27)25-9-5-8-17(12-25)13-26-14-18(23-24-26)10-16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,22);(H,6,7)
InChIKeyNXMZOFKVEUEVIK-UHFFFAOYSA-N
XLogP3.09
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 154889274) is [3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ncc(C(=O)N2CCCC(Cn3cc(Cc4ccccc4)nn3)C2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is NXMZOFKVEUEVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O.C2HF3O2/c1-15-21-11-19(22-15)20(27)25-9-5-8-17(12-25)13-26-14-18(23-24-26)10-16-6-3-2-4-7-16;3-2(4,5)1(6)7/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,22);(H,6,7).
What are the key properties of [3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
[3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 478.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).