[1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

C20H29F6N7O4 — CID 154889330

IUPAC[1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCc1ncc(CN2CCC(n3cc(CN)nn3)CC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N7.2C2HF3O2/c1-2-3-4-16-18-10-14(19-16)11-22-7-5-15(6-8-22)23-12-13(9-17)20-21-23;2*3-2(4,5)1(6)7/h10,12,15H,2-9,11,17H2,1H3,(H,18,19);2*(H,6,7)
InChIKeyWPAMZYUCDKCEAP-UHFFFAOYSA-N
MW545.49 g/mol
LogP2.91
Rot. Bonds7

About [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

[1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889330) has the molecular formula C20H29F6N7O4 and a molecular weight of 545.49 g/mol. Its IUPAC name is [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889330
Molecular FormulaC20H29F6N7O4
Molecular Weight545.49 g/mol
Exact Mass545.22
IUPAC Name[1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCc1ncc(CN2CCC(n3cc(CN)nn3)CC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N7.2C2HF3O2/c1-2-3-4-16-18-10-14(19-16)11-22-7-5-15(6-8-22)23-12-13(9-17)20-21-23;2*3-2(4,5)1(6)7/h10,12,15H,2-9,11,17H2,1H3,(H,18,19);2*(H,6,7)
InChIKeyWPAMZYUCDKCEAP-UHFFFAOYSA-N
XLogP2.91
TPSA163.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.49
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 154889330) is [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is CCCCc1ncc(CN2CCC(n3cc(CN)nn3)CC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WPAMZYUCDKCEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7.2C2HF3O2/c1-2-3-4-16-18-10-14(19-16)11-22-7-5-15(6-8-22)23-12-13(9-17)20-21-23;2*3-2(4,5)1(6)7/h10,12,15H,2-9,11,17H2,1H3,(H,18,19);2*(H,6,7).
What are the key properties of [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
[1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.49 g/mol, XLogP of 2.91, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).