[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol

C22H22F3N3O3 — CID 58688801

IUPAC[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol
SMILESCCCc1c(OCCCn2cnc3cc(CO)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H22F3N3O3/c1-2-4-15-19(8-6-16-20(15)31-27-21(16)22(23,24)25)30-10-3-9-28-13-26-17-11-14(12-29)5-7-18(17)28/h5-8,11,13,29H,2-4,9-10,12H2,1H3
InChIKeyXQDQYOKCWPIAST-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.11
Rot. Bonds8

About [1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol

[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol (PubChem CID 58688801) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is [1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol.

Molecular Properties

Compound Name[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol
PubChem CID58688801
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol
SMILESCCCc1c(OCCCn2cnc3cc(CO)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H22F3N3O3/c1-2-4-15-19(8-6-16-20(15)31-27-21(16)22(23,24)25)30-10-3-9-28-13-26-17-11-14(12-29)5-7-18(17)28/h5-8,11,13,29H,2-4,9-10,12H2,1H3
InChIKeyXQDQYOKCWPIAST-UHFFFAOYSA-N
XLogP5.11
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol?
The IUPAC name of [1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol (CID 58688801) is [1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol.
What is the SMILES notation for [1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol?
The canonical SMILES for [1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol is CCCc1c(OCCCn2cnc3cc(CO)ccc32)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of [1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol?
The InChIKey is XQDQYOKCWPIAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-2-4-15-19(8-6-16-20(15)31-27-21(16)22(23,24)25)30-10-3-9-28-13-26-17-11-14(12-29)5-7-18(17)28/h5-8,11,13,29H,2-4,9-10,12H2,1H3.
What are the key properties of [1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol?
[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol has a molecular weight of 433.43 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]benzimidazol-5-yl]methanol is sourced from PubChem (CID 58688801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).