4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline

C20H14F3N3 — CID 121458645

IUPAC4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline
SMILESFC(F)(F)c1ccc2c(c1)nc(-c1cncc3ccccc13)n2C1CC1
InChIInChI=1S/C20H14F3N3/c21-20(22,23)13-5-8-18-17(9-13)25-19(26(18)14-6-7-14)16-11-24-10-12-3-1-2-4-15(12)16/h1-5,8-11,14H,6-7H2
InChIKeyADJAUBXNHWKYNC-UHFFFAOYSA-N
MW353.35 g/mol
LogP5.61
Rot. Bonds2

About 4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline

4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline (PubChem CID 121458645) has the molecular formula C20H14F3N3 and a molecular weight of 353.35 g/mol. Its IUPAC name is 4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline.

Molecular Properties

Compound Name4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline
PubChem CID121458645
Molecular FormulaC20H14F3N3
Molecular Weight353.35 g/mol
Exact Mass353.11
IUPAC Name4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline
SMILESFC(F)(F)c1ccc2c(c1)nc(-c1cncc3ccccc13)n2C1CC1
InChIInChI=1S/C20H14F3N3/c21-20(22,23)13-5-8-18-17(9-13)25-19(26(18)14-6-7-14)16-11-24-10-12-3-1-2-4-15(12)16/h1-5,8-11,14H,6-7H2
InChIKeyADJAUBXNHWKYNC-UHFFFAOYSA-N
XLogP5.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.35
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline?
The IUPAC name of 4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline (CID 121458645) is 4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline.
What is the SMILES notation for 4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline?
The canonical SMILES for 4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline is FC(F)(F)c1ccc2c(c1)nc(-c1cncc3ccccc13)n2C1CC1.
What is the InChIKey of 4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline?
The InChIKey is ADJAUBXNHWKYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3/c21-20(22,23)13-5-8-18-17(9-13)25-19(26(18)14-6-7-14)16-11-24-10-12-3-1-2-4-15(12)16/h1-5,8-11,14H,6-7H2.
What are the key properties of 4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline?
4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline has a molecular weight of 353.35 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline is sourced from PubChem (CID 121458645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).