[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid

C21H29F3N6O3 — CID 171321194

IUPAC[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N1CCC(Cn2cc(C3CCCCC3)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6O.C2HF3O2/c1-23-12-9-20-18(23)19(26)24-10-7-15(8-11-24)13-25-14-17(21-22-25)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h9,12,14-16H,2-8,10-11,13H2,1H3;(H,6,7)
InChIKeyQGPPYVHLPSEZIK-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.24
Rot. Bonds4

About [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid

[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 171321194) has the molecular formula C21H29F3N6O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID171321194
Molecular FormulaC21H29F3N6O3
Molecular Weight470.50 g/mol
Exact Mass470.23
IUPAC Name[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C(=O)N1CCC(Cn2cc(C3CCCCC3)nn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6O.C2HF3O2/c1-23-12-9-20-18(23)19(26)24-10-7-15(8-11-24)13-25-14-17(21-22-25)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h9,12,14-16H,2-8,10-11,13H2,1H3;(H,6,7)
InChIKeyQGPPYVHLPSEZIK-UHFFFAOYSA-N
XLogP3.24
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 171321194) is [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid is Cn1ccnc1C(=O)N1CCC(Cn2cc(C3CCCCC3)nn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is QGPPYVHLPSEZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O.C2HF3O2/c1-23-12-9-20-18(23)19(26)24-10-7-15(8-11-24)13-25-14-17(21-22-25)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h9,12,14-16H,2-8,10-11,13H2,1H3;(H,6,7).
What are the key properties of [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid?
[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171321194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).