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

C27H18ClF3N6O — CID 22040474

IUPAC5-[[2-(6-chloro-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(-c4nc5ccc(Cl)cc5[nH]4)c3)ccc21
InChIInChI=1S/C27H18ClF3N6O/c1-37-24-8-6-18(13-22(24)36-26(37)33-17-4-2-3-15(11-17)27(29,30)31)38-19-9-10-32-23(14-19)25-34-20-7-5-16(28)12-21(20)35-25/h2-14H,1H3,(H,33,36)(H,34,35)
InChIKeyIPPUTTMGGBSDGZ-UHFFFAOYSA-N
MW534.93 g/mol
LogP7.72
Rot. Bonds5

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

5-[[2-(6-chloro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine (PubChem CID 22040474) has the molecular formula C27H18ClF3N6O and a molecular weight of 534.93 g/mol. Its IUPAC name is 5-[[2-(6-chloro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-[[2-(6-chloro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine
PubChem CID22040474
Molecular FormulaC27H18ClF3N6O
Molecular Weight534.93 g/mol
Exact Mass534.12
IUPAC Name5-[[2-(6-chloro-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(-c4nc5ccc(Cl)cc5[nH]4)c3)ccc21
InChIInChI=1S/C27H18ClF3N6O/c1-37-24-8-6-18(13-22(24)36-26(37)33-17-4-2-3-15(11-17)27(29,30)31)38-19-9-10-32-23(14-19)25-34-20-7-5-16(28)12-21(20)35-25/h2-14H,1H3,(H,33,36)(H,34,35)
InChIKeyIPPUTTMGGBSDGZ-UHFFFAOYSA-N
XLogP7.72
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.93
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(6-chloro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine?
The IUPAC name of 5-[[2-(6-chloro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine (CID 22040474) is 5-[[2-(6-chloro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine.
What is the SMILES notation for 5-[[2-(6-chloro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine?
The canonical SMILES for 5-[[2-(6-chloro-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(-c4nc5ccc(Cl)cc5[nH]4)c3)ccc21.
What is the InChIKey of 5-[[2-(6-chloro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine?
The InChIKey is IPPUTTMGGBSDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF3N6O/c1-37-24-8-6-18(13-22(24)36-26(37)33-17-4-2-3-15(11-17)27(29,30)31)38-19-9-10-32-23(14-19)25-34-20-7-5-16(28)12-21(20)35-25/h2-14H,1H3,(H,33,36)(H,34,35).
What are the key properties of 5-[[2-(6-chloro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine?
5-[[2-(6-chloro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine has a molecular weight of 534.93 g/mol, XLogP of 7.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(6-chloro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine is sourced from PubChem (CID 22040474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).