5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine

C21H17F3N4O — CID 11176977

IUPAC5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine
SMILESCc1cc2nc(Nc3cccnc3Oc3cccc(C(F)(F)F)c3)[nH]c2cc1C
InChIInChI=1S/C21H17F3N4O/c1-12-9-17-18(10-13(12)2)28-20(27-17)26-16-7-4-8-25-19(16)29-15-6-3-5-14(11-15)21(22,23)24/h3-11H,1-2H3,(H2,26,27,28)
InChIKeyNLKZAWCMXATTDO-UHFFFAOYSA-N
MW398.39 g/mol
LogP6.13
Rot. Bonds4

About 5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine

5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine (PubChem CID 11176977) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine
PubChem CID11176977
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine
SMILESCc1cc2nc(Nc3cccnc3Oc3cccc(C(F)(F)F)c3)[nH]c2cc1C
InChIInChI=1S/C21H17F3N4O/c1-12-9-17-18(10-13(12)2)28-20(27-17)26-16-7-4-8-25-19(16)29-15-6-3-5-14(11-15)21(22,23)24/h3-11H,1-2H3,(H2,26,27,28)
InChIKeyNLKZAWCMXATTDO-UHFFFAOYSA-N
XLogP6.13
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine?
The IUPAC name of 5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine (CID 11176977) is 5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine is Cc1cc2nc(Nc3cccnc3Oc3cccc(C(F)(F)F)c3)[nH]c2cc1C.
What is the InChIKey of 5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine?
The InChIKey is NLKZAWCMXATTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-12-9-17-18(10-13(12)2)28-20(27-17)26-16-7-4-8-25-19(16)29-15-6-3-5-14(11-15)21(22,23)24/h3-11H,1-2H3,(H2,26,27,28).
What are the key properties of 5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine?
5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine has a molecular weight of 398.39 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 11176977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).