tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate

C26H29F3N4O4 — CID 118223746

IUPACtert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate
SMILESCc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n(C3COCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C26H29F3N4O4/c1-16-7-5-10-20-21(16)33(19-14-32(11-12-36-15-19)24(35)37-25(2,3)4)23(30-20)31-22(34)17-8-6-9-18(13-17)26(27,28)29/h5-10,13,19H,11-12,14-15H2,1-4H3,(H,30,31,34)
InChIKeyFXXYTHOQUPXOCT-UHFFFAOYSA-N
MW518.54 g/mol
LogP5.42
Rot. Bonds3

About tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate

tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate (PubChem CID 118223746) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate
PubChem CID118223746
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Nametert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate
SMILESCc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n(C3COCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C26H29F3N4O4/c1-16-7-5-10-20-21(16)33(19-14-32(11-12-36-15-19)24(35)37-25(2,3)4)23(30-20)31-22(34)17-8-6-9-18(13-17)26(27,28)29/h5-10,13,19H,11-12,14-15H2,1-4H3,(H,30,31,34)
InChIKeyFXXYTHOQUPXOCT-UHFFFAOYSA-N
XLogP5.42
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate (CID 118223746) is tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate is Cc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n(C3COCCN(C(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate?
The InChIKey is FXXYTHOQUPXOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-16-7-5-10-20-21(16)33(19-14-32(11-12-36-15-19)24(35)37-25(2,3)4)23(30-20)31-22(34)17-8-6-9-18(13-17)26(27,28)29/h5-10,13,19H,11-12,14-15H2,1-4H3,(H,30,31,34).
What are the key properties of tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate?
tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 118223746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).