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

C33H30FN3O5 — CID 162531062

IUPAC2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(N)=O)cc3n2C2(C)COC2)c(F)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C33H30FN3O5/c1-33(19-40-20-33)37-26-15-23(31(35)38)13-14-25(26)36-32(37)24-16-27(39-2)29(41-17-21-9-5-3-6-10-21)30(28(24)34)42-18-22-11-7-4-8-12-22/h3-16H,17-20H2,1-2H3,(H2,35,38)
InChIKeyYAYZUGVNXHTJTB-UHFFFAOYSA-N
MW567.62 g/mol
LogP5.85
Rot. Bonds10

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

2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (PubChem CID 162531062) has the molecular formula C33H30FN3O5 and a molecular weight of 567.62 g/mol. Its IUPAC name is 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
PubChem CID162531062
Molecular FormulaC33H30FN3O5
Molecular Weight567.62 g/mol
Exact Mass567.22
IUPAC Name2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(N)=O)cc3n2C2(C)COC2)c(F)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C33H30FN3O5/c1-33(19-40-20-33)37-26-15-23(31(35)38)13-14-25(26)36-32(37)24-16-27(39-2)29(41-17-21-9-5-3-6-10-21)30(28(24)34)42-18-22-11-7-4-8-12-22/h3-16H,17-20H2,1-2H3,(H2,35,38)
InChIKeyYAYZUGVNXHTJTB-UHFFFAOYSA-N
XLogP5.85
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 55.85
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]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (CID 162531062) is 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is COc1cc(-c2nc3ccc(C(N)=O)cc3n2C2(C)COC2)c(F)c(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The InChIKey is YAYZUGVNXHTJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O5/c1-33(19-40-20-33)37-26-15-23(31(35)38)13-14-25(26)36-32(37)24-16-27(39-2)29(41-17-21-9-5-3-6-10-21)30(28(24)34)42-18-22-11-7-4-8-12-22/h3-16H,17-20H2,1-2H3,(H2,35,38).
What are the key properties of 2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide has a molecular weight of 567.62 g/mol, XLogP of 5.85, 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]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 162531062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).