3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine

C21H18F3N5O — CID 118858431

IUPAC3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3ccc(C(F)(F)F)nc3)cc2)nc2ccc(N)cc21
InChIInChI=1S/C21H18F3N5O/c1-29-18-10-14(25)4-8-17(18)28-20(29)27-11-13-2-5-15(6-3-13)30-16-7-9-19(26-12-16)21(22,23)24/h2-10,12H,11,25H2,1H3,(H,27,28)
InChIKeySZJSUJNNFQLTOU-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.97
Rot. Bonds5

About 3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine

3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine (PubChem CID 118858431) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine.

Molecular Properties

Compound Name3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine
PubChem CID118858431
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3ccc(C(F)(F)F)nc3)cc2)nc2ccc(N)cc21
InChIInChI=1S/C21H18F3N5O/c1-29-18-10-14(25)4-8-17(18)28-20(29)27-11-13-2-5-15(6-3-13)30-16-7-9-19(26-12-16)21(22,23)24/h2-10,12H,11,25H2,1H3,(H,27,28)
InChIKeySZJSUJNNFQLTOU-UHFFFAOYSA-N
XLogP4.97
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine?
The IUPAC name of 3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine (CID 118858431) is 3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine.
What is the SMILES notation for 3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine?
The canonical SMILES for 3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine is Cn1c(NCc2ccc(Oc3ccc(C(F)(F)F)nc3)cc2)nc2ccc(N)cc21.
What is the InChIKey of 3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine?
The InChIKey is SZJSUJNNFQLTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-29-18-10-14(25)4-8-17(18)28-20(29)27-11-13-2-5-15(6-3-13)30-16-7-9-19(26-12-16)21(22,23)24/h2-10,12H,11,25H2,1H3,(H,27,28).
What are the key properties of 3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine?
3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine has a molecular weight of 413.40 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine is sourced from PubChem (CID 118858431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).