N-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine

C22H20BrF3N4O2 — CID 70975439

IUPACN-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine
SMILESCN1C=CC(Oc2ccc3c(c2)nc(Nc2ccc(OCC(F)(F)F)c(Br)c2)n3C)=CC1
InChIInChI=1S/C22H20BrF3N4O2/c1-29-9-7-15(8-10-29)32-16-4-5-19-18(12-16)28-21(30(19)2)27-14-3-6-20(17(23)11-14)31-13-22(24,25)26/h3-9,11-12H,10,13H2,1-2H3,(H,27,28)
InChIKeyMTXFAEYIDJMUQY-UHFFFAOYSA-N
MW509.33 g/mol
LogP5.74
Rot. Bonds6

About N-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine

N-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine (PubChem CID 70975439) has the molecular formula C22H20BrF3N4O2 and a molecular weight of 509.33 g/mol. Its IUPAC name is N-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine.

Molecular Properties

Compound NameN-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine
PubChem CID70975439
Molecular FormulaC22H20BrF3N4O2
Molecular Weight509.33 g/mol
Exact Mass508.07
IUPAC NameN-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine
SMILESCN1C=CC(Oc2ccc3c(c2)nc(Nc2ccc(OCC(F)(F)F)c(Br)c2)n3C)=CC1
InChIInChI=1S/C22H20BrF3N4O2/c1-29-9-7-15(8-10-29)32-16-4-5-19-18(12-16)28-21(30(19)2)27-14-3-6-20(17(23)11-14)31-13-22(24,25)26/h3-9,11-12H,10,13H2,1-2H3,(H,27,28)
InChIKeyMTXFAEYIDJMUQY-UHFFFAOYSA-N
XLogP5.74
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.33
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine?
The IUPAC name of N-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine (CID 70975439) is N-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine.
What is the SMILES notation for N-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine?
The canonical SMILES for N-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine is CN1C=CC(Oc2ccc3c(c2)nc(Nc2ccc(OCC(F)(F)F)c(Br)c2)n3C)=CC1.
What is the InChIKey of N-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine?
The InChIKey is MTXFAEYIDJMUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3N4O2/c1-29-9-7-15(8-10-29)32-16-4-5-19-18(12-16)28-21(30(19)2)27-14-3-6-20(17(23)11-14)31-13-22(24,25)26/h3-9,11-12H,10,13H2,1-2H3,(H,27,28).
What are the key properties of N-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine?
N-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine has a molecular weight of 509.33 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-5-[(1-methyl-2H-pyridin-4-yl)oxy]benzimidazol-2-amine is sourced from PubChem (CID 70975439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).