5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole

C33H30F3N3O3 — CID 162530815

IUPAC5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole
SMILESCOc1cc(-c2nc3cc(N4CCC4)ccc3n2C)c(C(F)(F)F)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C33H30F3N3O3/c1-38-27-15-14-24(39-16-9-17-39)18-26(27)37-32(38)25-19-28(40-2)30(41-20-22-10-5-3-6-11-22)31(29(25)33(34,35)36)42-21-23-12-7-4-8-13-23/h3-8,10-15,18-19H,9,16-17,20-21H2,1-2H3
InChIKeySODNAHIZWSMWQN-UHFFFAOYSA-N
MW573.62 g/mol
LogP7.64
Rot. Bonds9

About 5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole

5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole (PubChem CID 162530815) has the molecular formula C33H30F3N3O3 and a molecular weight of 573.62 g/mol. Its IUPAC name is 5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole
PubChem CID162530815
Molecular FormulaC33H30F3N3O3
Molecular Weight573.62 g/mol
Exact Mass573.22
IUPAC Name5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole
SMILESCOc1cc(-c2nc3cc(N4CCC4)ccc3n2C)c(C(F)(F)F)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C33H30F3N3O3/c1-38-27-15-14-24(39-16-9-17-39)18-26(27)37-32(38)25-19-28(40-2)30(41-20-22-10-5-3-6-11-22)31(29(25)33(34,35)36)42-21-23-12-7-4-8-13-23/h3-8,10-15,18-19H,9,16-17,20-21H2,1-2H3
InChIKeySODNAHIZWSMWQN-UHFFFAOYSA-N
XLogP7.64
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-ethoxyphenyl)-5-pyrrolidin-1-yl-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole
CID 68521004
2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxylic acid
CID 162531035
1,4-bis[5-(3,4-dimethoxy-5-phenylmethoxyphenyl)-2-pyridinyl]-1,4-diazepane
CID 20634961
2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide
CID 162531163
3-methoxy-6-methyl-4-phenylmethoxy-5,6-dihydrobenzimidazolo[2,1-a]isoquinoline
CID 102488498
4-(4-methoxy-2-methylquinolin-6-yl)-1,4-oxazepane
CID 166834682
ethyl 3-(6,8-dimethoxy-1-oxo-7-phenylmethoxy-4,5-dihydro-3H-2-benzazepin-2-yl)propanoate
CID 143381953
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
(3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6711044
1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
CID 168512080
2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126267456
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole?
The IUPAC name of 5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole (CID 162530815) is 5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole.
What is the SMILES notation for 5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole?
The canonical SMILES for 5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole is COc1cc(-c2nc3cc(N4CCC4)ccc3n2C)c(C(F)(F)F)c(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole?
The InChIKey is SODNAHIZWSMWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O3/c1-38-27-15-14-24(39-16-9-17-39)18-26(27)37-32(38)25-19-28(40-2)30(41-20-22-10-5-3-6-11-22)31(29(25)33(34,35)36)42-21-23-12-7-4-8-13-23/h3-8,10-15,18-19H,9,16-17,20-21H2,1-2H3.
What are the key properties of 5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole?
5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole has a molecular weight of 573.62 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-yl)-2-[5-methoxy-3,4-bis(phenylmethoxy)-2-(trifluoromethyl)phenyl]-1-methylbenzimidazole is sourced from PubChem (CID 162530815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).