5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine

C27H17ClF4N6O — CID 21037305

IUPAC5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine
SMILESCn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(-c4nc5cc(Cl)c(F)cc5[nH]4)c3)ccc21
InChIInChI=1S/C27H17ClF4N6O/c1-38-24-6-5-16(10-22(24)37-26(38)34-15-4-2-3-14(9-15)27(30,31)32)39-17-7-8-33-23(11-17)25-35-20-12-18(28)19(29)13-21(20)36-25/h2-13H,1H3,(H,34,37)(H,35,36)
InChIKeyLPMDGSQEMLXLNY-UHFFFAOYSA-N
MW552.92 g/mol
LogP7.86
Rot. Bonds5

About 5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine

5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine (PubChem CID 21037305) has the molecular formula C27H17ClF4N6O and a molecular weight of 552.92 g/mol. Its IUPAC name is 5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine
PubChem CID21037305
Molecular FormulaC27H17ClF4N6O
Molecular Weight552.92 g/mol
Exact Mass552.11
IUPAC Name5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine
SMILESCn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(-c4nc5cc(Cl)c(F)cc5[nH]4)c3)ccc21
InChIInChI=1S/C27H17ClF4N6O/c1-38-24-6-5-16(10-22(24)37-26(38)34-15-4-2-3-14(9-15)27(30,31)32)39-17-7-8-33-23(11-17)25-35-20-12-18(28)19(29)13-21(20)36-25/h2-13H,1H3,(H,34,37)(H,35,36)
InChIKeyLPMDGSQEMLXLNY-UHFFFAOYSA-N
XLogP7.86
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.92
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine?
The IUPAC name of 5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine (CID 21037305) is 5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine.
What is the SMILES notation for 5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine?
The canonical SMILES for 5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine is Cn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(Oc3ccnc(-c4nc5cc(Cl)c(F)cc5[nH]4)c3)ccc21.
What is the InChIKey of 5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine?
The InChIKey is LPMDGSQEMLXLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF4N6O/c1-38-24-6-5-16(10-22(24)37-26(38)34-15-4-2-3-14(9-15)27(30,31)32)39-17-7-8-33-23(11-17)25-35-20-12-18(28)19(29)13-21(20)36-25/h2-13H,1H3,(H,34,37)(H,35,36).
What are the key properties of 5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine?
5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine has a molecular weight of 552.92 g/mol, XLogP of 7.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine is sourced from PubChem (CID 21037305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).