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

C31H31F3N4O4 — CID 126689258

IUPAC3-(difluoromethyl)-N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide
SMILESCN1CCOC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CC(C)(F)COCc2ccccc2)C1=O
InChIInChI=1S/C31H31F3N4O4/c1-31(34,19-41-17-20-7-4-3-5-8-20)18-38-25-12-11-21(26-29(40)37(2)13-14-42-26)16-24(25)35-30(38)36-28(39)23-10-6-9-22(15-23)27(32)33/h3-12,15-16,26-27H,13-14,17-19H2,1-2H3,(H,35,36,39)
InChIKeyJOFBAQSXGBFFKX-UHFFFAOYSA-N
MW580.61 g/mol
LogP5.70
Rot. Bonds10

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

3-(difluoromethyl)-N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide (PubChem CID 126689258) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide
PubChem CID126689258
Molecular FormulaC31H31F3N4O4
Molecular Weight580.61 g/mol
Exact Mass580.23
IUPAC Name3-(difluoromethyl)-N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide
SMILESCN1CCOC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CC(C)(F)COCc2ccccc2)C1=O
InChIInChI=1S/C31H31F3N4O4/c1-31(34,19-41-17-20-7-4-3-5-8-20)18-38-25-12-11-21(26-29(40)37(2)13-14-42-26)16-24(25)35-30(38)36-28(39)23-10-6-9-22(15-23)27(32)33/h3-12,15-16,26-27H,13-14,17-19H2,1-2H3,(H,35,36,39)
InChIKeyJOFBAQSXGBFFKX-UHFFFAOYSA-N
XLogP5.70
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide (CID 126689258) is 3-(difluoromethyl)-N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide is CN1CCOC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CC(C)(F)COCc2ccccc2)C1=O.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide?
The InChIKey is JOFBAQSXGBFFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O4/c1-31(34,19-41-17-20-7-4-3-5-8-20)18-38-25-12-11-21(26-29(40)37(2)13-14-42-26)16-24(25)35-30(38)36-28(39)23-10-6-9-22(15-23)27(32)33/h3-12,15-16,26-27H,13-14,17-19H2,1-2H3,(H,35,36,39).
What are the key properties of 3-(difluoromethyl)-N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide has a molecular weight of 580.61 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(2-fluoro-2-methyl-3-phenylmethoxypropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126689258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).