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

C32H22F3N7O — CID 22040365

IUPAC1-methyl-N-(3-pyridin-4-ylphenyl)-5-[[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCn1c(Nc2cccc(-c3ccncc3)c2)nc2cc(Oc3ccnc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)ccc21
InChIInChI=1S/C32H22F3N7O/c1-42-29-8-6-23(17-27(29)41-31(42)38-22-4-2-3-20(15-22)19-9-12-36-13-10-19)43-24-11-14-37-28(18-24)30-39-25-7-5-21(32(33,34)35)16-26(25)40-30/h2-18H,1H3,(H,38,41)(H,39,40)
InChIKeyXNLRKCGZSXCYDY-UHFFFAOYSA-N
MW577.57 g/mol
LogP8.13
Rot. Bonds6

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

1-methyl-N-(3-pyridin-4-ylphenyl)-5-[[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine (PubChem CID 22040365) has the molecular formula C32H22F3N7O and a molecular weight of 577.57 g/mol. Its IUPAC name is 1-methyl-N-(3-pyridin-4-ylphenyl)-5-[[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine.

Molecular Properties

Compound Name1-methyl-N-(3-pyridin-4-ylphenyl)-5-[[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine
PubChem CID22040365
Molecular FormulaC32H22F3N7O
Molecular Weight577.57 g/mol
Exact Mass577.18
IUPAC Name1-methyl-N-(3-pyridin-4-ylphenyl)-5-[[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCn1c(Nc2cccc(-c3ccncc3)c2)nc2cc(Oc3ccnc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)ccc21
InChIInChI=1S/C32H22F3N7O/c1-42-29-8-6-23(17-27(29)41-31(42)38-22-4-2-3-20(15-22)19-9-12-36-13-10-19)43-24-11-14-37-28(18-24)30-39-25-7-5-21(32(33,34)35)16-26(25)40-30/h2-18H,1H3,(H,38,41)(H,39,40)
InChIKeyXNLRKCGZSXCYDY-UHFFFAOYSA-N
XLogP8.13
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.57
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Raf265
CID 11656518
2-Aminobenzimidazole, 12
CID 17755723
[3-(4-{2'-[4-(3-Dimethylamino-propoxy)-phenyl]-3h,3'h-[5,5']bibenzoimidazolyl-2-yl}-phenoxy)-propyl]-dimethyl-amine
CID 1946
Benzimidazole-urea, 33
CID 10206527
Benzimidazole-urea, 31
CID 10278843
N-{4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}-5-(quinolin-4-yloxy)-1H-1,3-benzodiazol-2-amine
CID 11477532
N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 16731782
(4-chloro-3-trifluoromethyl-phenyl)-[6-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-benzimidazol-2-yl]-amine
CID 17755115
N-{4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yloxy}-1H-1,3-benzodiazol-2-amine
CID 17755214
3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-{4-[(2-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1H-1,3-benzodiazol-6-yl)oxy]phenyl}urea
CID 17755233
(4-chloro-3-trifluoromethyl-phenyl)-[5-(pyridin-4-yloxy)-1H-benzimidazol-2-yl]-amine
CID 17755722
N-{4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}-5-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}-1H-1,3-benzodiazol-2-amine
CID 17755724

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-pyridin-4-ylphenyl)-5-[[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine?
The IUPAC name of 1-methyl-N-(3-pyridin-4-ylphenyl)-5-[[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine (CID 22040365) is 1-methyl-N-(3-pyridin-4-ylphenyl)-5-[[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine.
What is the SMILES notation for 1-methyl-N-(3-pyridin-4-ylphenyl)-5-[[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine?
The canonical SMILES for 1-methyl-N-(3-pyridin-4-ylphenyl)-5-[[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine is Cn1c(Nc2cccc(-c3ccncc3)c2)nc2cc(Oc3ccnc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)ccc21.
What is the InChIKey of 1-methyl-N-(3-pyridin-4-ylphenyl)-5-[[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine?
The InChIKey is XNLRKCGZSXCYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3N7O/c1-42-29-8-6-23(17-27(29)41-31(42)38-22-4-2-3-20(15-22)19-9-12-36-13-10-19)43-24-11-14-37-28(18-24)30-39-25-7-5-21(32(33,34)35)16-26(25)40-30/h2-18H,1H3,(H,38,41)(H,39,40).
What are the key properties of 1-methyl-N-(3-pyridin-4-ylphenyl)-5-[[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine?
1-methyl-N-(3-pyridin-4-ylphenyl)-5-[[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine has a molecular weight of 577.57 g/mol, XLogP of 8.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-pyridin-4-ylphenyl)-5-[[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine is sourced from PubChem (CID 22040365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).