tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate

C24H23F4N3O5 — CID 138503610

IUPACtert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate
SMILESCC(F)(F)COc1cc(F)c(C(=O)CC(=O)Nc2ccc3c(c2)ncn3C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C24H23F4N3O5/c1-23(2,3)36-22(34)31-12-29-17-7-13(5-6-18(17)31)30-20(33)10-19(32)21-15(25)8-14(9-16(21)26)35-11-24(4,27)28/h5-9,12H,10-11H2,1-4H3,(H,30,33)
InChIKeyOLRJZJLIXIGNDZ-UHFFFAOYSA-N
MW509.46 g/mol
LogP5.34
Rot. Bonds7

About tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate

tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate (PubChem CID 138503610) has the molecular formula C24H23F4N3O5 and a molecular weight of 509.46 g/mol. Its IUPAC name is tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate
PubChem CID138503610
Molecular FormulaC24H23F4N3O5
Molecular Weight509.46 g/mol
Exact Mass509.16
IUPAC Nametert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate
SMILESCC(F)(F)COc1cc(F)c(C(=O)CC(=O)Nc2ccc3c(c2)ncn3C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C24H23F4N3O5/c1-23(2,3)36-22(34)31-12-29-17-7-13(5-6-18(17)31)30-20(33)10-19(32)21-15(25)8-14(9-16(21)26)35-11-24(4,27)28/h5-9,12H,10-11H2,1-4H3,(H,30,33)
InChIKeyOLRJZJLIXIGNDZ-UHFFFAOYSA-N
XLogP5.34
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate with MolForge

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Related Compounds

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CID 138503637
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tert-butyl 6-methylbenzimidazole-1-carboxylate
CID 59283343
2-(2-fluorophenyl)-N-(1-methylbenzimidazol-5-yl)acetamide
CID 110728564
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CID 2973046
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CID 110728531
tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate
CID 170576793
tert-butyl 5-(bromomethyl)benzimidazole-1-carboxylate;tert-butyl 6-(bromomethyl)benzimidazol-3-ium-1-carboxylate;tert-butyl 5-methylbenzimidazole-1-carboxylate;tert-butyl 6-methylbenzimidazol-3-ium-1-carboxylate
CID 159174632
N-(1-tert-butylbenzimidazol-5-yl)acetamide
CID 749161
tert-butyl 6-(bromomethyl)-7-fluoro-4-oxoquinazoline-3-carboxylate
CID 59283408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate (CID 138503610) is tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate is CC(F)(F)COc1cc(F)c(C(=O)CC(=O)Nc2ccc3c(c2)ncn3C(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate?
The InChIKey is OLRJZJLIXIGNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O5/c1-23(2,3)36-22(34)31-12-29-17-7-13(5-6-18(17)31)30-20(33)10-19(32)21-15(25)8-14(9-16(21)26)35-11-24(4,27)28/h5-9,12H,10-11H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate?
tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate has a molecular weight of 509.46 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[3-[4-(2,2-difluoropropoxy)-2,6-difluorophenyl]-3-oxopropanoyl]amino]benzimidazole-1-carboxylate is sourced from PubChem (CID 138503610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).