1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole

C27H24F3N5O2 — CID 118009838

IUPAC1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole
SMILESCOc1cc(C(C)n2cnc3cc(-c4cnn(C)c4)ccc32)ccc1OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C27H24F3N5O2/c1-17(35-16-32-22-10-20(5-7-23(22)35)21-13-33-34(2)14-21)19-6-8-24(25(11-19)36-3)37-15-18-4-9-26(31-12-18)27(28,29)30/h4-14,16-17H,15H2,1-3H3
InChIKeyLIGNPDHIOGZBEA-UHFFFAOYSA-N
MW507.52 g/mol
LogP6.05
Rot. Bonds7

About 1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole

1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole (PubChem CID 118009838) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole.

Molecular Properties

Compound Name1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole
PubChem CID118009838
Molecular FormulaC27H24F3N5O2
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Name1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole
SMILESCOc1cc(C(C)n2cnc3cc(-c4cnn(C)c4)ccc32)ccc1OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C27H24F3N5O2/c1-17(35-16-32-22-10-20(5-7-23(22)35)21-13-33-34(2)14-21)19-6-8-24(25(11-19)36-3)37-15-18-4-9-26(31-12-18)27(28,29)30/h4-14,16-17H,15H2,1-3H3
InChIKeyLIGNPDHIOGZBEA-UHFFFAOYSA-N
XLogP6.05
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole?
The IUPAC name of 1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole (CID 118009838) is 1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole.
What is the SMILES notation for 1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole?
The canonical SMILES for 1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole is COc1cc(C(C)n2cnc3cc(-c4cnn(C)c4)ccc32)ccc1OCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole?
The InChIKey is LIGNPDHIOGZBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-17(35-16-32-22-10-20(5-7-23(22)35)21-13-33-34(2)14-21)19-6-8-24(25(11-19)36-3)37-15-18-4-9-26(31-12-18)27(28,29)30/h4-14,16-17H,15H2,1-3H3.
What are the key properties of 1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole?
1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole has a molecular weight of 507.52 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole is sourced from PubChem (CID 118009838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).