N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine

C30H24ClF3N6O — CID 71211179

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCC1NC(c2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3Cl)n4C)ccn2)=NC1c1ccccc1
InChIInChI=1S/C30H24ClF3N6O/c1-17-27(18-6-4-3-5-7-18)39-28(36-17)25-16-21(12-13-35-25)41-20-9-11-26-24(15-20)38-29(40(26)2)37-23-14-19(30(32,33)34)8-10-22(23)31/h3-17,27H,1-2H3,(H,36,39)(H,37,38)
InChIKeyJLASIIJWOFUNNU-UHFFFAOYSA-N
MW577.01 g/mol
LogP7.66
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine

N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine (PubChem CID 71211179) has the molecular formula C30H24ClF3N6O and a molecular weight of 577.01 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
PubChem CID71211179
Molecular FormulaC30H24ClF3N6O
Molecular Weight577.01 g/mol
Exact Mass576.17
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCC1NC(c2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3Cl)n4C)ccn2)=NC1c1ccccc1
InChIInChI=1S/C30H24ClF3N6O/c1-17-27(18-6-4-3-5-7-18)39-28(36-17)25-16-21(12-13-35-25)41-20-9-11-26-24(15-20)38-29(40(26)2)37-23-14-19(30(32,33)34)8-10-22(23)31/h3-17,27H,1-2H3,(H,36,39)(H,37,38)
InChIKeyJLASIIJWOFUNNU-UHFFFAOYSA-N
XLogP7.66
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.01
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine (CID 71211179) is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine is CC1NC(c2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3Cl)n4C)ccn2)=NC1c1ccccc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine?
The InChIKey is JLASIIJWOFUNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3N6O/c1-17-27(18-6-4-3-5-7-18)39-28(36-17)25-16-21(12-13-35-25)41-20-9-11-26-24(15-20)38-29(40(26)2)37-23-14-19(30(32,33)34)8-10-22(23)31/h3-17,27H,1-2H3,(H,36,39)(H,37,38).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine has a molecular weight of 577.01 g/mol, XLogP of 7.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine is sourced from PubChem (CID 71211179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).