4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)

C21H30F6N6O4 — CID 154888050

IUPAC4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCc1cn(CC2CCN(Cc3ncc(C)[nH]3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N6.2C2HF3O2/c1-3-4-5-16-12-23(21-20-16)11-15-6-8-22(9-7-15)13-17-18-10-14(2)19-17;2*3-2(4,5)1(6)7/h10,12,15H,3-9,11,13H2,1-2H3,(H,18,19);2*(H,6,7)
InChIKeyRSYRLUQVFVXQQF-UHFFFAOYSA-N
MW544.50 g/mol
LogP3.83
Rot. Bonds7

About 4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)

4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888050) has the molecular formula C21H30F6N6O4 and a molecular weight of 544.50 g/mol. Its IUPAC name is 4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888050
Molecular FormulaC21H30F6N6O4
Molecular Weight544.50 g/mol
Exact Mass544.22
IUPAC Name4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCc1cn(CC2CCN(Cc3ncc(C)[nH]3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N6.2C2HF3O2/c1-3-4-5-16-12-23(21-20-16)11-15-6-8-22(9-7-15)13-17-18-10-14(2)19-17;2*3-2(4,5)1(6)7/h10,12,15H,3-9,11,13H2,1-2H3,(H,18,19);2*(H,6,7)
InChIKeyRSYRLUQVFVXQQF-UHFFFAOYSA-N
XLogP3.83
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) (CID 154888050) is 4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) is CCCCc1cn(CC2CCN(Cc3ncc(C)[nH]3)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RSYRLUQVFVXQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6.2C2HF3O2/c1-3-4-5-16-12-23(21-20-16)11-15-6-8-22(9-7-15)13-17-18-10-14(2)19-17;2*3-2(4,5)1(6)7/h10,12,15H,3-9,11,13H2,1-2H3,(H,18,19);2*(H,6,7).
What are the key properties of 4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)?
4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butyltriazol-1-yl)methyl]-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).