2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol

C24H16F6N6O2 — CID 135463497

IUPAC2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol
SMILESCn1c(Nc2ccc(C(F)(F)F)cc2O)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIInChI=1S/C24H16F6N6O2/c1-36-18-5-3-13(38-14-6-7-31-17(10-14)21-32-11-20(35-21)24(28,29)30)9-16(18)34-22(36)33-15-4-2-12(8-19(15)37)23(25,26)27/h2-11,37H,1H3,(H,32,35)(H,33,34)
InChIKeyOCZXHQKDRFDCRJ-UHFFFAOYSA-N
MW534.42 g/mol
LogP6.64
Rot. Bonds5

About 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol

2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol (PubChem CID 135463497) has the molecular formula C24H16F6N6O2 and a molecular weight of 534.42 g/mol. Its IUPAC name is 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol
PubChem CID135463497
Molecular FormulaC24H16F6N6O2
Molecular Weight534.42 g/mol
Exact Mass534.12
IUPAC Name2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol
SMILESCn1c(Nc2ccc(C(F)(F)F)cc2O)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIInChI=1S/C24H16F6N6O2/c1-36-18-5-3-13(38-14-6-7-31-17(10-14)21-32-11-20(35-21)24(28,29)30)9-16(18)34-22(36)33-15-4-2-12(8-19(15)37)23(25,26)27/h2-11,37H,1H3,(H,32,35)(H,33,34)
InChIKeyOCZXHQKDRFDCRJ-UHFFFAOYSA-N
XLogP6.64
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.42
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol (CID 135463497) is 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol is Cn1c(Nc2ccc(C(F)(F)F)cc2O)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21.
What is the InChIKey of 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol?
The InChIKey is OCZXHQKDRFDCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N6O2/c1-36-18-5-3-13(38-14-6-7-31-17(10-14)21-32-11-20(35-21)24(28,29)30)9-16(18)34-22(36)33-15-4-2-12(8-19(15)37)23(25,26)27/h2-11,37H,1H3,(H,32,35)(H,33,34).
What are the key properties of 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol?
2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol has a molecular weight of 534.42 g/mol, XLogP of 6.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 135463497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).