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

C21H27F3N2O3 — CID 53300706

IUPAC5-butyl-1-cyclopentyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2ccccc2OC)ncn1C1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O.C2HF3O2/c1-3-4-12-17-19(16-11-7-8-13-18(16)22-2)20-14-21(17)15-9-5-6-10-15;3-2(4,5)1(6)7/h7-8,11,13-15H,3-6,9-10,12H2,1-2H3;(H,6,7)
InChIKeyOTJVPELRPUOBKM-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.65
Rot. Bonds6

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

5-butyl-1-cyclopentyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid (PubChem CID 53300706) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-butyl-1-cyclopentyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-butyl-1-cyclopentyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid
PubChem CID53300706
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name5-butyl-1-cyclopentyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2ccccc2OC)ncn1C1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O.C2HF3O2/c1-3-4-12-17-19(16-11-7-8-13-18(16)22-2)20-14-21(17)15-9-5-6-10-15;3-2(4,5)1(6)7/h7-8,11,13-15H,3-6,9-10,12H2,1-2H3;(H,6,7)
InChIKeyOTJVPELRPUOBKM-UHFFFAOYSA-N
XLogP5.65
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-cyclopentyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-butyl-1-cyclopentyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid (CID 53300706) is 5-butyl-1-cyclopentyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-butyl-1-cyclopentyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-butyl-1-cyclopentyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid is CCCCc1c(-c2ccccc2OC)ncn1C1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-butyl-1-cyclopentyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is OTJVPELRPUOBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O.C2HF3O2/c1-3-4-12-17-19(16-11-7-8-13-18(16)22-2)20-14-21(17)15-9-5-6-10-15;3-2(4,5)1(6)7/h7-8,11,13-15H,3-6,9-10,12H2,1-2H3;(H,6,7).
What are the key properties of 5-butyl-1-cyclopentyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid?
5-butyl-1-cyclopentyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 412.45 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-cyclopentyl-4-(2-methoxyphenyl)imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).