4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine

C18H27F3N6 — CID 72851679

IUPAC4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine
SMILESCCn1c(Cn2ccnc2C)nnc1C1CCN(CCCC(F)(F)F)CC1
InChIInChI=1S/C18H27F3N6/c1-3-27-16(13-26-12-8-22-14(26)2)23-24-17(27)15-5-10-25(11-6-15)9-4-7-18(19,20)21/h8,12,15H,3-7,9-11,13H2,1-2H3
InChIKeyYQQBCRMCCXEGAJ-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.37
Rot. Bonds7

About 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine

4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine (PubChem CID 72851679) has the molecular formula C18H27F3N6 and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine.

Molecular Properties

Compound Name4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine
PubChem CID72851679
Molecular FormulaC18H27F3N6
Molecular Weight384.45 g/mol
Exact Mass384.22
IUPAC Name4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine
SMILESCCn1c(Cn2ccnc2C)nnc1C1CCN(CCCC(F)(F)F)CC1
InChIInChI=1S/C18H27F3N6/c1-3-27-16(13-26-12-8-22-14(26)2)23-24-17(27)15-5-10-25(11-6-15)9-4-7-18(19,20)21/h8,12,15H,3-7,9-11,13H2,1-2H3
InChIKeyYQQBCRMCCXEGAJ-UHFFFAOYSA-N
XLogP3.37
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine?
The IUPAC name of 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine (CID 72851679) is 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine.
What is the SMILES notation for 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine?
The canonical SMILES for 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine is CCn1c(Cn2ccnc2C)nnc1C1CCN(CCCC(F)(F)F)CC1.
What is the InChIKey of 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine?
The InChIKey is YQQBCRMCCXEGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N6/c1-3-27-16(13-26-12-8-22-14(26)2)23-24-17(27)15-5-10-25(11-6-15)9-4-7-18(19,20)21/h8,12,15H,3-7,9-11,13H2,1-2H3.
What are the key properties of 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine?
4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine has a molecular weight of 384.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutyl)piperidine is sourced from PubChem (CID 72851679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).