methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate

C25H23F2N3O3 — CID 66976872

IUPACmethyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(N2CCOCC2)cc2c1nc(C(F)F)n2Cc1cccc2ccccc12
InChIInChI=1S/C25H23F2N3O3/c1-32-25(31)20-13-18(29-9-11-33-12-10-29)14-21-22(20)28-24(23(26)27)30(21)15-17-7-4-6-16-5-2-3-8-19(16)17/h2-8,13-14,23H,9-12,15H2,1H3
InChIKeyGTGCKCARQDJJHH-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.80
Rot. Bonds5

About methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate

methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate (PubChem CID 66976872) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate
PubChem CID66976872
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Namemethyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(N2CCOCC2)cc2c1nc(C(F)F)n2Cc1cccc2ccccc12
InChIInChI=1S/C25H23F2N3O3/c1-32-25(31)20-13-18(29-9-11-33-12-10-29)14-21-22(20)28-24(23(26)27)30(21)15-17-7-4-6-16-5-2-3-8-19(16)17/h2-8,13-14,23H,9-12,15H2,1H3
InChIKeyGTGCKCARQDJJHH-UHFFFAOYSA-N
XLogP4.80
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate (CID 66976872) is methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate is COC(=O)c1cc(N2CCOCC2)cc2c1nc(C(F)F)n2Cc1cccc2ccccc12.
What is the InChIKey of methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate?
The InChIKey is GTGCKCARQDJJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-32-25(31)20-13-18(29-9-11-33-12-10-29)14-21-22(20)28-24(23(26)27)30(21)15-17-7-4-6-16-5-2-3-8-19(16)17/h2-8,13-14,23H,9-12,15H2,1H3.
What are the key properties of methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate?
methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate has a molecular weight of 451.47 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate is sourced from PubChem (CID 66976872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).