3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate

C24H23F3N4O5 — CID 126720180

IUPAC3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate
SMILESCC(CCOC=O)n1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C24H23F3N4O5/c1-15(8-11-35-14-32)31-20-7-6-18(30-9-3-10-36-23(30)34)13-19(20)28-22(31)29-21(33)16-4-2-5-17(12-16)24(25,26)27/h2,4-7,12-15H,3,8-11H2,1H3,(H,28,29,33)
InChIKeyCBDXPZPSLXYCIV-UHFFFAOYSA-N
MW504.47 g/mol
LogP4.78
Rot. Bonds8

About 3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate

3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate (PubChem CID 126720180) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is 3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate.

Molecular Properties

Compound Name3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate
PubChem CID126720180
Molecular FormulaC24H23F3N4O5
Molecular Weight504.47 g/mol
Exact Mass504.16
IUPAC Name3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate
SMILESCC(CCOC=O)n1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21
InChIInChI=1S/C24H23F3N4O5/c1-15(8-11-35-14-32)31-20-7-6-18(30-9-3-10-36-23(30)34)13-19(20)28-22(31)29-21(33)16-4-2-5-17(12-16)24(25,26)27/h2,4-7,12-15H,3,8-11H2,1H3,(H,28,29,33)
InChIKeyCBDXPZPSLXYCIV-UHFFFAOYSA-N
XLogP4.78
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate 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 3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate?
The IUPAC name of 3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate (CID 126720180) is 3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate.
What is the SMILES notation for 3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate?
The canonical SMILES for 3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate is CC(CCOC=O)n1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(N3CCCOC3=O)ccc21.
What is the InChIKey of 3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate?
The InChIKey is CBDXPZPSLXYCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c1-15(8-11-35-14-32)31-20-7-6-18(30-9-3-10-36-23(30)34)13-19(20)28-22(31)29-21(33)16-4-2-5-17(12-16)24(25,26)27/h2,4-7,12-15H,3,8-11H2,1H3,(H,28,29,33).
What are the key properties of 3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate?
3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate has a molecular weight of 504.47 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate is sourced from PubChem (CID 126720180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).