tert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate

C24H26F3N3O5 — CID 138503637

IUPACtert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2cc(NC(=O)CC(O)c3ccc(OCCC(F)F)c(F)c3)ccc21
InChIInChI=1S/C24H26F3N3O5/c1-24(2,3)35-23(33)30-13-28-17-11-15(5-6-18(17)30)29-22(32)12-19(31)14-4-7-20(16(25)10-14)34-9-8-21(26)27/h4-7,10-11,13,19,21,31H,8-9,12H2,1-3H3,(H,29,32)
InChIKeyGSHRLGIMDCXMQJ-UHFFFAOYSA-N
MW493.48 g/mol
LogP5.05
Rot. Bonds8

About tert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate

tert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate (PubChem CID 138503637) has the molecular formula C24H26F3N3O5 and a molecular weight of 493.48 g/mol. Its IUPAC name is tert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate
PubChem CID138503637
Molecular FormulaC24H26F3N3O5
Molecular Weight493.48 g/mol
Exact Mass493.18
IUPAC Nametert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2cc(NC(=O)CC(O)c3ccc(OCCC(F)F)c(F)c3)ccc21
InChIInChI=1S/C24H26F3N3O5/c1-24(2,3)35-23(33)30-13-28-17-11-15(5-6-18(17)30)29-22(32)12-19(31)14-4-7-20(16(25)10-14)34-9-8-21(26)27/h4-7,10-11,13,19,21,31H,8-9,12H2,1-3H3,(H,29,32)
InChIKeyGSHRLGIMDCXMQJ-UHFFFAOYSA-N
XLogP5.05
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate
CID 138503610
tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate
CID 169341046
N-(4-ethoxy-3-fluorophenyl)-3,3-dimethylbutanamide
CID 110777393
3-(3-fluoro-4-methoxyphenyl)-N,3-dihydroxypropanamide
CID 71721752
tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate
CID 161032302
ethyl 3-[4-(2,2-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoate
CID 138503598
tert-butyl 6-methylbenzimidazole-1-carboxylate
CID 59283343
tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate
CID 103818046
tert-butyl 5-(difluoromethyl)indole-1-carboxylate
CID 112757173
2-(2-fluorophenyl)-N-(1-methylbenzimidazol-5-yl)acetamide
CID 110728564
N-[4-(difluoromethoxy)-3-fluorophenyl]propanamide
CID 61062106
N-[4-[2-(2-fluoro-4-propan-2-ylphenoxy)ethyl]phenyl]hexanamide
CID 158882891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate (CID 138503637) is tert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc2cc(NC(=O)CC(O)c3ccc(OCCC(F)F)c(F)c3)ccc21.
What is the InChIKey of tert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate?
The InChIKey is GSHRLGIMDCXMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O5/c1-24(2,3)35-23(33)30-13-28-17-11-15(5-6-18(17)30)29-22(32)12-19(31)14-4-7-20(16(25)10-14)34-9-8-21(26)27/h4-7,10-11,13,19,21,31H,8-9,12H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate?
tert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate has a molecular weight of 493.48 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[3-[4-(3,3-difluoropropoxy)-3-fluorophenyl]-3-hydroxypropanoyl]amino]benzimidazole-1-carboxylate is sourced from PubChem (CID 138503637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).