tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate

C27H24F4N4O3 — CID 138620589

IUPACtert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)c1
InChIInChI=1S/C27H24F4N4O3/c1-26(2,3)38-25(37)34(4)19-9-6-10-20(15-19)35-22-12-11-18(28)14-21(22)32-24(35)33-23(36)16-7-5-8-17(13-16)27(29,30)31/h5-15H,1-4H3,(H,32,33,36)
InChIKeyOEYQSBNCDGQHBC-UHFFFAOYSA-N
MW528.51 g/mol
LogP6.81
Rot. Bonds4

About tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate

tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate (PubChem CID 138620589) has the molecular formula C27H24F4N4O3 and a molecular weight of 528.51 g/mol. Its IUPAC name is tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate
PubChem CID138620589
Molecular FormulaC27H24F4N4O3
Molecular Weight528.51 g/mol
Exact Mass528.18
IUPAC Nametert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)c1
InChIInChI=1S/C27H24F4N4O3/c1-26(2,3)38-25(37)34(4)19-9-6-10-20(15-19)35-22-12-11-18(28)14-21(22)32-24(35)33-23(36)16-7-5-8-17(13-16)27(29,30)31/h5-15H,1-4H3,(H,32,33,36)
InChIKeyOEYQSBNCDGQHBC-UHFFFAOYSA-N
XLogP6.81
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate (CID 138620589) is tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)c1.
What is the InChIKey of tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate?
The InChIKey is OEYQSBNCDGQHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O3/c1-26(2,3)38-25(37)34(4)19-9-6-10-20(15-19)35-22-12-11-18(28)14-21(22)32-24(35)33-23(36)16-7-5-8-17(13-16)27(29,30)31/h5-15H,1-4H3,(H,32,33,36).
What are the key properties of tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate?
tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate has a molecular weight of 528.51 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-fluoro-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 138620589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).