4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid

C19H30F3N3O3 — CID 154889120

IUPAC4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1nccn1CCC1CCN(C(=O)CCC(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N3O.C2HF3O2/c1-14(2)4-5-17(21)20-11-7-16(8-12-20)6-10-19-13-9-18-15(19)3;3-2(4,5)1(6)7/h9,13-14,16H,4-8,10-12H2,1-3H3;(H,6,7)
InChIKeyUJIPOOCDEWYNED-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.89
Rot. Bonds6

About 4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid

4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 154889120) has the molecular formula C19H30F3N3O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid
PubChem CID154889120
Molecular FormulaC19H30F3N3O3
Molecular Weight405.46 g/mol
Exact Mass405.22
IUPAC Name4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1nccn1CCC1CCN(C(=O)CCC(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N3O.C2HF3O2/c1-14(2)4-5-17(21)20-11-7-16(8-12-20)6-10-19-13-9-18-15(19)3;3-2(4,5)1(6)7/h9,13-14,16H,4-8,10-12H2,1-3H3;(H,6,7)
InChIKeyUJIPOOCDEWYNED-UHFFFAOYSA-N
XLogP3.89
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid (CID 154889120) is 4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid is Cc1nccn1CCC1CCN(C(=O)CCC(C)C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is UJIPOOCDEWYNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.C2HF3O2/c1-14(2)4-5-17(21)20-11-7-16(8-12-20)6-10-19-13-9-18-15(19)3;3-2(4,5)1(6)7/h9,13-14,16H,4-8,10-12H2,1-3H3;(H,6,7).
What are the key properties of 4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid?
4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 405.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]pentan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).