3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

C25H25F2N5O4 — CID 126720214

IUPAC3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=CN1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C25H25F2N5O4/c26-23(27)16-2-1-3-17(12-16)24(35)29-25-28-20-13-19(31-10-11-36-14-22(31)34)4-5-21(20)32(25)18-6-8-30(15-33)9-7-18/h1-5,12-13,15,18,23H,6-11,14H2,(H,28,29,35)
InChIKeyVSHIHPFOGMVGJR-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.38
Rot. Bonds6

About 3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126720214) has the molecular formula C25H25F2N5O4 and a molecular weight of 497.50 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126720214
Molecular FormulaC25H25F2N5O4
Molecular Weight497.50 g/mol
Exact Mass497.19
IUPAC Name3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=CN1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C25H25F2N5O4/c26-23(27)16-2-1-3-17(12-16)24(35)29-25-28-20-13-19(31-10-11-36-14-22(31)34)4-5-21(20)32(25)18-6-8-30(15-33)9-7-18/h1-5,12-13,15,18,23H,6-11,14H2,(H,28,29,35)
InChIKeyVSHIHPFOGMVGJR-UHFFFAOYSA-N
XLogP3.38
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-cyclohexyl-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
CID 126720068
3-(difluoromethyl)-N-[5-(3-oxomorpholin-4-yl)-1-(thian-4-yl)benzimidazol-2-yl]benzamide
CID 156570692
N-[1-(1,1-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126688503
3-(difluoromethyl)-N-[1-[1-(2-hydroxyethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 126688629
3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide;N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide;N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 159708026
N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
CID 126688582
3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 126688258
N-[5-(3-oxomorpholin-4-yl)-1-propylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 156570667
3-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(2-oxopiperazin-1-yl)benzimidazol-1-yl]propyl formate
CID 126720176
N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide
CID 156570642
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
N-[5-(2-oxo-1,3-oxazinan-3-yl)-1-(1-oxothiolan-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126720219

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126720214) is 3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is O=CN1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is VSHIHPFOGMVGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4/c26-23(27)16-2-1-3-17(12-16)24(35)29-25-28-20-13-19(31-10-11-36-14-22(31)34)4-5-21(20)32(25)18-6-8-30(15-33)9-7-18/h1-5,12-13,15,18,23H,6-11,14H2,(H,28,29,35).
What are the key properties of 3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 497.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126720214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).