5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid

C22H29F3N2O3 — CID 56588106

IUPAC5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2ccccc2OC)ncn1C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O.C2HF3O2/c1-3-4-13-18-20(17-12-8-9-14-19(17)23-2)21-15-22(18)16-10-6-5-7-11-16;3-2(4,5)1(6)7/h8-9,12,14-16H,3-7,10-11,13H2,1-2H3;(H,6,7)
InChIKeyNNFXKNZMIYLCJP-UHFFFAOYSA-N
MW426.48 g/mol
LogP6.04
Rot. Bonds6

About 5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid

5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid (PubChem CID 56588106) has the molecular formula C22H29F3N2O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid
PubChem CID56588106
Molecular FormulaC22H29F3N2O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2ccccc2OC)ncn1C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O.C2HF3O2/c1-3-4-13-18-20(17-12-8-9-14-19(17)23-2)21-15-22(18)16-10-6-5-7-11-16;3-2(4,5)1(6)7/h8-9,12,14-16H,3-7,10-11,13H2,1-2H3;(H,6,7)
InChIKeyNNFXKNZMIYLCJP-UHFFFAOYSA-N
XLogP6.04
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid (CID 56588106) is 5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid is CCCCc1c(-c2ccccc2OC)ncn1C1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is NNFXKNZMIYLCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O.C2HF3O2/c1-3-4-13-18-20(17-12-8-9-14-19(17)23-2)21-15-22(18)16-10-6-5-7-11-16;3-2(4,5)1(6)7/h8-9,12,14-16H,3-7,10-11,13H2,1-2H3;(H,6,7).
What are the key properties of 5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid?
5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 426.48 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-cyclohexyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56588106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).