(2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide

C21H18ClF3N4O3 — CID 136960863

IUPAC(2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide
SMILESCc1cc2nc3n(c2cc1C)C(NC(=O)[C@@H](C)Oc1cccc(Cl)c1)(C(F)(F)F)C(=O)N3
InChIInChI=1S/C21H18ClF3N4O3/c1-10-7-15-16(8-11(10)2)29-19(26-15)27-18(31)20(29,21(23,24)25)28-17(30)12(3)32-14-6-4-5-13(22)9-14/h4-9,12H,1-3H3,(H,28,30)(H,26,27,31)/t12-,20?/m1/s1
InChIKeyYOXBIRXGUKSZHP-ZRIYNBNISA-N
MW466.85 g/mol
LogP4.06
Rot. Bonds4

About (2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide

(2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide (PubChem CID 136960863) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is (2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide
PubChem CID136960863
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC Name(2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide
SMILESCc1cc2nc3n(c2cc1C)C(NC(=O)[C@@H](C)Oc1cccc(Cl)c1)(C(F)(F)F)C(=O)N3
InChIInChI=1S/C21H18ClF3N4O3/c1-10-7-15-16(8-11(10)2)29-19(26-15)27-18(31)20(29,21(23,24)25)28-17(30)12(3)32-14-6-4-5-13(22)9-14/h4-9,12H,1-3H3,(H,28,30)(H,26,27,31)/t12-,20?/m1/s1
InChIKeyYOXBIRXGUKSZHP-ZRIYNBNISA-N
XLogP4.06
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide?
The IUPAC name of (2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide (CID 136960863) is (2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide is Cc1cc2nc3n(c2cc1C)C(NC(=O)[C@@H](C)Oc1cccc(Cl)c1)(C(F)(F)F)C(=O)N3.
What is the InChIKey of (2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide?
The InChIKey is YOXBIRXGUKSZHP-ZRIYNBNISA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-10-7-15-16(8-11(10)2)29-19(26-15)27-18(31)20(29,21(23,24)25)28-17(30)12(3)32-14-6-4-5-13(22)9-14/h4-9,12H,1-3H3,(H,28,30)(H,26,27,31)/t12-,20?/m1/s1.
What are the key properties of (2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide?
(2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide has a molecular weight of 466.85 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chlorophenoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide is sourced from PubChem (CID 136960863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).