3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate

C23H23F2N5O4 — CID 126720176

IUPAC3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate
SMILESO=COCCCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCNCC3=O)ccc21
InChIInChI=1S/C23H23F2N5O4/c24-21(25)15-3-1-4-16(11-15)22(33)28-23-27-18-12-17(29-9-7-26-13-20(29)32)5-6-19(18)30(23)8-2-10-34-14-31/h1,3-6,11-12,14,21,26H,2,7-10,13H2,(H,27,28,33)
InChIKeyIDQHKZYYZMZPOY-UHFFFAOYSA-N
MW471.46 g/mol
LogP2.73
Rot. Bonds9

About 3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate

3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate (PubChem CID 126720176) has the molecular formula C23H23F2N5O4 and a molecular weight of 471.46 g/mol. Its IUPAC name is 3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate.

Molecular Properties

Compound Name3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate
PubChem CID126720176
Molecular FormulaC23H23F2N5O4
Molecular Weight471.46 g/mol
Exact Mass471.17
IUPAC Name3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate
SMILESO=COCCCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCNCC3=O)ccc21
InChIInChI=1S/C23H23F2N5O4/c24-21(25)15-3-1-4-16(11-15)22(33)28-23-27-18-12-17(29-9-7-26-13-20(29)32)5-6-19(18)30(23)8-2-10-34-14-31/h1,3-6,11-12,14,21,26H,2,7-10,13H2,(H,27,28,33)
InChIKeyIDQHKZYYZMZPOY-UHFFFAOYSA-N
XLogP2.73
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide
CID 126688276
N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
CID 126688582
3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 126720214
3-(difluoromethyl)-N-[5-(3-oxomorpholin-4-yl)-1-(thian-4-yl)benzimidazol-2-yl]benzamide
CID 156570692
N-[1-cyclohexyl-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
CID 126720068
3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;6-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]pyridine-2-carboxamide;3-(difluoromethyl)-N-[1-(3-methylsulfinylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 158779959
3-(difluoromethyl)-N-[1-[1-(2-hydroxyethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 126688629
N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide
CID 156570642
N-[5-(4-cyclobutyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide;N-[5-(6-cyclopropyl-2-oxo-1,3-oxazinan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide
CID 160529784
N-[5-(3-oxomorpholin-4-yl)-1-propylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 156570667
3-[5-(2-oxo-1,3-oxazinan-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]butyl formate
CID 126720180
N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]pyridine-3-carboxamide
CID 126688463

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate?
The IUPAC name of 3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate (CID 126720176) is 3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate.
What is the SMILES notation for 3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate?
The canonical SMILES for 3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate is O=COCCCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCNCC3=O)ccc21.
What is the InChIKey of 3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate?
The InChIKey is IDQHKZYYZMZPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O4/c24-21(25)15-3-1-4-16(11-15)22(33)28-23-27-18-12-17(29-9-7-26-13-20(29)32)5-6-19(18)30(23)8-2-10-34-14-31/h1,3-6,11-12,14,21,26H,2,7-10,13H2,(H,27,28,33).
What are the key properties of 3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate?
3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate has a molecular weight of 471.46 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate is sourced from PubChem (CID 126720176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).