1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid

C20H27F3N6O3 — CID 154885145

IUPAC1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1nccn1CC(=O)N1CCC(n2cc(C3CCCC3)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.C2HF3O2/c1-14-19-8-11-23(14)13-18(25)22-9-6-16(7-10-22)24-12-17(20-21-24)15-4-2-3-5-15;3-2(4,5)1(6)7/h8,11-12,15-16H,2-7,9-10,13H2,1H3;(H,6,7)
InChIKeyIXJLNJZARZOTJM-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.94
Rot. Bonds4

About 1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid

1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 154885145) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID154885145
Molecular FormulaC20H27F3N6O3
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC Name1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1nccn1CC(=O)N1CCC(n2cc(C3CCCC3)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.C2HF3O2/c1-14-19-8-11-23(14)13-18(25)22-9-6-16(7-10-22)24-12-17(20-21-24)15-4-2-3-5-15;3-2(4,5)1(6)7/h8,11-12,15-16H,2-7,9-10,13H2,1H3;(H,6,7)
InChIKeyIXJLNJZARZOTJM-UHFFFAOYSA-N
XLogP2.94
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid (CID 154885145) is 1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid is Cc1nccn1CC(=O)N1CCC(n2cc(C3CCCC3)nn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is IXJLNJZARZOTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.C2HF3O2/c1-14-19-8-11-23(14)13-18(25)22-9-6-16(7-10-22)24-12-17(20-21-24)15-4-2-3-5-15;3-2(4,5)1(6)7/h8,11-12,15-16H,2-7,9-10,13H2,1H3;(H,6,7).
What are the key properties of 1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid?
1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyclopentyltriazol-1-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).