3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide

C25H28F2N4O5 — CID 126688478

IUPAC3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide
SMILESCC(C)Oc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)F)c1)n2CCCO
InChIInChI=1S/C25H28F2N4O5/c1-15(2)36-21-13-19-18(12-20(21)30-8-10-35-14-22(30)33)28-25(31(19)7-4-9-32)29-24(34)17-6-3-5-16(11-17)23(26)27/h3,5-6,11-13,15,23,32H,4,7-10,14H2,1-2H3,(H,28,29,34)
InChIKeyFIYYDBYABSFCQL-UHFFFAOYSA-N
MW502.52 g/mol
LogP3.76
Rot. Bonds9

About 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide (PubChem CID 126688478) has the molecular formula C25H28F2N4O5 and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide
PubChem CID126688478
Molecular FormulaC25H28F2N4O5
Molecular Weight502.52 g/mol
Exact Mass502.20
IUPAC Name3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide
SMILESCC(C)Oc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)F)c1)n2CCCO
InChIInChI=1S/C25H28F2N4O5/c1-15(2)36-21-13-19-18(12-20(21)30-8-10-35-14-22(30)33)28-25(31(19)7-4-9-32)29-24(34)17-6-3-5-16(11-17)23(26)27/h3,5-6,11-13,15,23,32H,4,7-10,14H2,1-2H3,(H,28,29,34)
InChIKeyFIYYDBYABSFCQL-UHFFFAOYSA-N
XLogP3.76
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide with MolForge

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Related Compounds

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one
CID 45487307
3-fluoro-N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]benzamide
CID 44143061
N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]-4-methylbenzamide
CID 44143063
N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]-2-methylbenzamide
CID 44143066
Methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate
CID 162651442
N-(7-methoxy-4-morpholin-4-yl-1H-benzimidazol-2-yl)-3-morpholin-4-ylbenzamide
CID 162661314
N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]benzamide
CID 44143051
N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]-3-methylbenzamide
CID 44143065
2-amino-N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]benzamide
CID 44143074
2-fluoro-N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]benzamide
CID 44143062
4-fluoro-N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]benzamide
CID 44143064
N-[1-isopropyl-6-(1-methylolpropoxy)benzimidazol-4-yl]-3-methoxy-benzamide
CID 44143067

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide (CID 126688478) is 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide is CC(C)Oc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)F)c1)n2CCCO.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide?
The InChIKey is FIYYDBYABSFCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O5/c1-15(2)36-21-13-19-18(12-20(21)30-8-10-35-14-22(30)33)28-25(31(19)7-4-9-32)29-24(34)17-6-3-5-16(11-17)23(26)27/h3,5-6,11-13,15,23,32H,4,7-10,14H2,1-2H3,(H,28,29,34).
What are the key properties of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide has a molecular weight of 502.52 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)-6-propan-2-yloxybenzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).