4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide

C21H19F3N4O3 — CID 56551219

IUPAC4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide
SMILESCN(Cc1nccn1CC(F)(F)F)C(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C21H19F3N4O3/c1-27(12-18-26-10-11-28(18)13-21(22,23)24)20(30)15-4-8-17(9-5-15)31-16-6-2-14(3-7-16)19(25)29/h2-11H,12-13H2,1H3,(H2,25,29)
InChIKeyKDYLQCJQGWTXJX-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.61
Rot. Bonds7

About 4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide

4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide (PubChem CID 56551219) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide.

Molecular Properties

Compound Name4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide
PubChem CID56551219
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide
SMILESCN(Cc1nccn1CC(F)(F)F)C(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C21H19F3N4O3/c1-27(12-18-26-10-11-28(18)13-21(22,23)24)20(30)15-4-8-17(9-5-15)31-16-6-2-14(3-7-16)19(25)29/h2-11H,12-13H2,1H3,(H2,25,29)
InChIKeyKDYLQCJQGWTXJX-UHFFFAOYSA-N
XLogP3.61
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide?
The IUPAC name of 4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide (CID 56551219) is 4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide.
What is the SMILES notation for 4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide?
The canonical SMILES for 4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide is CN(Cc1nccn1CC(F)(F)F)C(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide?
The InChIKey is KDYLQCJQGWTXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-27(12-18-26-10-11-28(18)13-21(22,23)24)20(30)15-4-8-17(9-5-15)31-16-6-2-14(3-7-16)19(25)29/h2-11H,12-13H2,1H3,(H2,25,29).
What are the key properties of 4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide?
4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide has a molecular weight of 432.40 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]carbamoyl]phenoxy]benzamide is sourced from PubChem (CID 56551219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).