[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate

C16H18F3N3O2 — CID 75498075

IUPAC[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate
SMILESCn1cnc2cc(C(=O)OC3CCN(CC(F)(F)F)CC3)ccc21
InChIInChI=1S/C16H18F3N3O2/c1-21-10-20-13-8-11(2-3-14(13)21)15(23)24-12-4-6-22(7-5-12)9-16(17,18)19/h2-3,8,10,12H,4-7,9H2,1H3
InChIKeyJJYLMNWYHIEMML-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.76
Rot. Bonds3

About [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate

[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate (PubChem CID 75498075) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate
PubChem CID75498075
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate
SMILESCn1cnc2cc(C(=O)OC3CCN(CC(F)(F)F)CC3)ccc21
InChIInChI=1S/C16H18F3N3O2/c1-21-10-20-13-8-11(2-3-14(13)21)15(23)24-12-4-6-22(7-5-12)9-16(17,18)19/h2-3,8,10,12H,4-7,9H2,1H3
InChIKeyJJYLMNWYHIEMML-UHFFFAOYSA-N
XLogP2.76
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate (CID 75498075) is [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate is Cn1cnc2cc(C(=O)OC3CCN(CC(F)(F)F)CC3)ccc21.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate?
The InChIKey is JJYLMNWYHIEMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-21-10-20-13-8-11(2-3-14(13)21)15(23)24-12-4-6-22(7-5-12)9-16(17,18)19/h2-3,8,10,12H,4-7,9H2,1H3.
What are the key properties of [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate?
[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 75498075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).