1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole

C21H22F3N5O3 — CID 44591435

IUPAC1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole
SMILESO=[N+]([O-])c1ccc(OC2C(Cn3ccnc3)CCCC2Cn2ccnc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O3/c22-21(23,24)18-10-17(29(30)31)4-5-19(18)32-20-15(11-27-8-6-25-13-27)2-1-3-16(20)12-28-9-7-26-14-28/h4-10,13-16,20H,1-3,11-12H2
InChIKeyMTJUBCJNVJWLHX-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.57
Rot. Bonds7

About 1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole

1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole (PubChem CID 44591435) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole.

Molecular Properties

Compound Name1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole
PubChem CID44591435
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole
SMILESO=[N+]([O-])c1ccc(OC2C(Cn3ccnc3)CCCC2Cn2ccnc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O3/c22-21(23,24)18-10-17(29(30)31)4-5-19(18)32-20-15(11-27-8-6-25-13-27)2-1-3-16(20)12-28-9-7-26-14-28/h4-10,13-16,20H,1-3,11-12H2
InChIKeyMTJUBCJNVJWLHX-UHFFFAOYSA-N
XLogP4.57
TPSA88.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole?
The IUPAC name of 1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole (CID 44591435) is 1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole.
What is the SMILES notation for 1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole?
The canonical SMILES for 1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole is O=[N+]([O-])c1ccc(OC2C(Cn3ccnc3)CCCC2Cn2ccnc2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole?
The InChIKey is MTJUBCJNVJWLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c22-21(23,24)18-10-17(29(30)31)4-5-19(18)32-20-15(11-27-8-6-25-13-27)2-1-3-16(20)12-28-9-7-26-14-28/h4-10,13-16,20H,1-3,11-12H2.
What are the key properties of 1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole?
1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole has a molecular weight of 449.43 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole is sourced from PubChem (CID 44591435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).