2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-1-(3-methyloxetan-3-yl)benzimidazole-4-carboxamide

C34H32FN3O5 — CID 162531084

IUPAC2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-1-(3-methyloxetan-3-yl)benzimidazole-4-carboxamide
SMILESCNC(=O)c1cccc2c1nc(-c1cc(OC)c(OCc3ccccc3)c(OCc3ccccc3)c1F)n2C1(C)COC1
InChIInChI=1S/C34H32FN3O5/c1-34(20-41-21-34)38-26-16-10-15-24(33(39)36-2)29(26)37-32(38)25-17-27(40-3)30(42-18-22-11-6-4-7-12-22)31(28(25)35)43-19-23-13-8-5-9-14-23/h4-17H,18-21H2,1-3H3,(H,36,39)
InChIKeyHCHBQDWTFUHJIN-UHFFFAOYSA-N
MW581.64 g/mol
LogP6.11
Rot. Bonds10

About 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-1-(3-methyloxetan-3-yl)benzimidazole-4-carboxamide

2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-1-(3-methyloxetan-3-yl)benzimidazole-4-carboxamide (PubChem CID 162531084) 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-1-(3-methyloxetan-3-yl)benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-1-(3-methyloxetan-3-yl)benzimidazole-4-carboxamide
PubChem CID162531084
Molecular FormulaC34H32FN3O5
Molecular Weight581.64 g/mol
Exact Mass581.23
IUPAC Name2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-1-(3-methyloxetan-3-yl)benzimidazole-4-carboxamide
SMILESCNC(=O)c1cccc2c1nc(-c1cc(OC)c(OCc3ccccc3)c(OCc3ccccc3)c1F)n2C1(C)COC1
InChIInChI=1S/C34H32FN3O5/c1-34(20-41-21-34)38-26-16-10-15-24(33(39)36-2)29(26)37-32(38)25-17-27(40-3)30(42-18-22-11-6-4-7-12-22)31(28(25)35)43-19-23-13-8-5-9-14-23/h4-17H,18-21H2,1-3H3,(H,36,39)
InChIKeyHCHBQDWTFUHJIN-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-1-(3-methyloxetan-3-yl)benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-1-(3-methyloxetan-3-yl)benzimidazole-4-carboxamide (CID 162531084) is 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-1-(3-methyloxetan-3-yl)benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-1-(3-methyloxetan-3-yl)benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-1-(3-methyloxetan-3-yl)benzimidazole-4-carboxamide is CNC(=O)c1cccc2c1nc(-c1cc(OC)c(OCc3ccccc3)c(OCc3ccccc3)c1F)n2C1(C)COC1.
What is the InChIKey of 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-1-(3-methyloxetan-3-yl)benzimidazole-4-carboxamide?
The InChIKey is HCHBQDWTFUHJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O5/c1-34(20-41-21-34)38-26-16-10-15-24(33(39)36-2)29(26)37-32(38)25-17-27(40-3)30(42-18-22-11-6-4-7-12-22)31(28(25)35)43-19-23-13-8-5-9-14-23/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-1-(3-methyloxetan-3-yl)benzimidazole-4-carboxamide?
2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-N-methyl-1-(3-methyloxetan-3-yl)benzimidazole-4-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-1-(3-methyloxetan-3-yl)benzimidazole-4-carboxamide is sourced from PubChem (CID 162531084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).