1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

C23H28F6N6O5 — CID 154886526

IUPAC1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1c(CN2CCC(n3cc(C(C)O)nn3)CC2)nc2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O.2C2HF3O2/c1-3-24-18-7-5-4-6-16(18)20-19(24)13-23-10-8-15(9-11-23)25-12-17(14(2)26)21-22-25;2*3-2(4,5)1(6)7/h4-7,12,14-15,26H,3,8-11,13H2,1-2H3;2*(H,6,7)
InChIKeyHKJAFLLDIPEZKO-UHFFFAOYSA-N
MW582.50 g/mol
LogP3.80
Rot. Bonds5

About 1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154886526) has the molecular formula C23H28F6N6O5 and a molecular weight of 582.50 g/mol. Its IUPAC name is 1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154886526
Molecular FormulaC23H28F6N6O5
Molecular Weight582.50 g/mol
Exact Mass582.20
IUPAC Name1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1c(CN2CCC(n3cc(C(C)O)nn3)CC2)nc2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O.2C2HF3O2/c1-3-24-18-7-5-4-6-16(18)20-19(24)13-23-10-8-15(9-11-23)25-12-17(14(2)26)21-22-25;2*3-2(4,5)1(6)7/h4-7,12,14-15,26H,3,8-11,13H2,1-2H3;2*(H,6,7)
InChIKeyHKJAFLLDIPEZKO-UHFFFAOYSA-N
XLogP3.80
TPSA146.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.50
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (CID 154886526) is 1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is CCn1c(CN2CCC(n3cc(C(C)O)nn3)CC2)nc2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HKJAFLLDIPEZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O.2C2HF3O2/c1-3-24-18-7-5-4-6-16(18)20-19(24)13-23-10-8-15(9-11-23)25-12-17(14(2)26)21-22-25;2*3-2(4,5)1(6)7/h4-7,12,14-15,26H,3,8-11,13H2,1-2H3;2*(H,6,7).
What are the key properties of 1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(1-ethylbenzimidazol-2-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154886526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).