2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide

C34H32FN3O5 — CID 162531046

IUPAC2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(-c3cc(OC)c(OCc4ccccc4)c(OCc4ccccc4)c3F)n(C3(C)COC3)c2c1
InChIInChI=1S/C34H32FN3O5/c1-34(20-41-21-34)38-27-16-24(33(39)36-2)14-15-26(27)37-32(38)25-17-28(40-3)30(42-18-22-10-6-4-7-11-22)31(29(25)35)43-19-23-12-8-5-9-13-23/h4-17H,18-21H2,1-3H3,(H,36,39)
InChIKeyZSSFLIVKAWCONJ-UHFFFAOYSA-N
MW581.64 g/mol
LogP6.11
Rot. Bonds10

About 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide

2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (PubChem CID 162531046) has the molecular formula C34H32FN3O5 and a molecular weight of 581.64 g/mol. Its IUPAC name is 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
PubChem CID162531046
Molecular FormulaC34H32FN3O5
Molecular Weight581.64 g/mol
Exact Mass581.23
IUPAC Name2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2nc(-c3cc(OC)c(OCc4ccccc4)c(OCc4ccccc4)c3F)n(C3(C)COC3)c2c1
InChIInChI=1S/C34H32FN3O5/c1-34(20-41-21-34)38-27-16-24(33(39)36-2)14-15-26(27)37-32(38)25-17-28(40-3)30(42-18-22-10-6-4-7-11-22)31(29(25)35)43-19-23-12-8-5-9-13-23/h4-17H,18-21H2,1-3H3,(H,36,39)
InChIKeyZSSFLIVKAWCONJ-UHFFFAOYSA-N
XLogP6.11
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (CID 162531046) is 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is CNC(=O)c1ccc2nc(-c3cc(OC)c(OCc4ccccc4)c(OCc4ccccc4)c3F)n(C3(C)COC3)c2c1.
What is the InChIKey of 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The InChIKey is ZSSFLIVKAWCONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O5/c1-34(20-41-21-34)38-27-16-24(33(39)36-2)14-15-26(27)37-32(38)25-17-28(40-3)30(42-18-22-10-6-4-7-11-22)31(29(25)35)43-19-23-12-8-5-9-13-23/h4-17H,18-21H2,1-3H3,(H,36,39).
What are the key properties of 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide has a molecular weight of 581.64 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 162531046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).