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

C37H34F3N3O5 — CID 162531085

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

N-(3,3-difluorocyclobutyl)-2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (PubChem CID 162531085) has the molecular formula C37H34F3N3O5 and a molecular weight of 657.69 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3,3-difluorocyclobutyl)-2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
• PubChem CID: 162531085
• Molecular Formula: C37H34F3N3O5
• Molecular Weight: 657.69 g/mol
• Exact Mass: 657.25
• IUPAC Name: N-(3,3-difluorocyclobutyl)-2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
• SMILES: COc1cc(-c2nc3ccc(C(=O)NC4CC(F)(F)C4)cc3n2C2(C)COC2)c(F)c(OCc2ccccc2)c1OCc1ccccc1
• InChI: InChI=1S/C37H34F3N3O5/c1-36(21-46-22-36)43-29-15-25(35(44)41-26-17-37(39,40)18-26)13-14-28(29)42-34(43)27-16-30(45-2)32(47-19-23-9-5-3-6-10-23)33(31(27)38)48-20-24-11-7-4-8-12-24/h3-16,26H,17-22H2,1-2H3,(H,41,44)
• InChIKey: VRHASSXEPDCVOJ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.69
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?

The IUPAC name of N-(3,3-difluorocyclobutyl)-2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (CID 162531085) is N-(3,3-difluorocyclobutyl)-2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-(3,3-difluorocyclobutyl)-2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?

The canonical SMILES for N-(3,3-difluorocyclobutyl)-2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is COc1cc(-c2nc3ccc(C(=O)NC4CC(F)(F)C4)cc3n2C2(C)COC2)c(F)c(OCc2ccccc2)c1OCc1ccccc1.

What is the InChIKey of N-(3,3-difluorocyclobutyl)-2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?

The InChIKey is VRHASSXEPDCVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N3O5/c1-36(21-46-22-36)43-29-15-25(35(44)41-26-17-37(39,40)18-26)13-14-28(29)42-34(43)27-16-30(45-2)32(47-19-23-9-5-3-6-10-23)33(31(27)38)48-20-24-11-7-4-8-12-24/h3-16,26H,17-22H2,1-2H3,(H,41,44).

What are the key properties of N-(3,3-difluorocyclobutyl)-2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?

N-(3,3-difluorocyclobutyl)-2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide has a molecular weight of 657.69 g/mol, XLogP of 7.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-difluorocyclobutyl)-2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 162531085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).