3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol

C20H18Cl2F3N3O3 — CID 135269300

IUPAC3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol
SMILESCNc1nc(OCCOc2ccc(Cl)c(C(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1O
InChIInChI=1S/C20H18Cl2F3N3O3/c1-26-17-18(29)28(11-12-2-4-13(21)5-3-12)19(27-17)31-9-8-30-14-6-7-16(22)15(10-14)20(23,24)25/h2-7,10,26,29H,8-9,11H2,1H3
InChIKeyBJFLKKHEVNGMON-UHFFFAOYSA-N
MW476.28 g/mol
LogP5.46
Rot. Bonds8

About 3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol

3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol (PubChem CID 135269300) has the molecular formula C20H18Cl2F3N3O3 and a molecular weight of 476.28 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol
PubChem CID135269300
Molecular FormulaC20H18Cl2F3N3O3
Molecular Weight476.28 g/mol
Exact Mass475.07
IUPAC Name3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol
SMILESCNc1nc(OCCOc2ccc(Cl)c(C(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1O
InChIInChI=1S/C20H18Cl2F3N3O3/c1-26-17-18(29)28(11-12-2-4-13(21)5-3-12)19(27-17)31-9-8-30-14-6-7-16(22)15(10-14)20(23,24)25/h2-7,10,26,29H,8-9,11H2,1H3
InChIKeyBJFLKKHEVNGMON-UHFFFAOYSA-N
XLogP5.46
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.28
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol (CID 135269300) is 3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol is CNc1nc(OCCOc2ccc(Cl)c(C(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1O.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol?
The InChIKey is BJFLKKHEVNGMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3N3O3/c1-26-17-18(29)28(11-12-2-4-13(21)5-3-12)19(27-17)31-9-8-30-14-6-7-16(22)15(10-14)20(23,24)25/h2-7,10,26,29H,8-9,11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol?
3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol has a molecular weight of 476.28 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-5-(methylamino)imidazol-4-ol is sourced from PubChem (CID 135269300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).