6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole

C40H35F3N3O+ — CID 169300977

IUPAC6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole
SMILESCc1cc2nc(-c3ccc(F)cc3)oc2cc1-c1n(-c2c(C(C)C)cc(-c3cc(F)cc(F)c3)cc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C40H35F3N3O/c1-22(2)31-18-27(26-16-29(42)20-30(43)17-26)19-32(23(3)4)38(31)46-36-10-8-7-9-35(36)45(6)40(46)33-21-37-34(15-24(33)5)44-39(47-37)25-11-13-28(41)14-12-25/h7-23H,1-6H3/q+1
InChIKeyKUEUUIHXJUGBKC-UHFFFAOYSA-N
MW630.73 g/mol
LogP10.57
Rot. Bonds6

About 6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole

6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole (PubChem CID 169300977) has the molecular formula C40H35F3N3O+ and a molecular weight of 630.73 g/mol. Its IUPAC name is 6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole
PubChem CID169300977
Molecular FormulaC40H35F3N3O+
Molecular Weight630.73 g/mol
Exact Mass630.27
IUPAC Name6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole
SMILESCc1cc2nc(-c3ccc(F)cc3)oc2cc1-c1n(-c2c(C(C)C)cc(-c3cc(F)cc(F)c3)cc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C40H35F3N3O/c1-22(2)31-18-27(26-16-29(42)20-30(43)17-26)19-32(23(3)4)38(31)46-36-10-8-7-9-35(36)45(6)40(46)33-21-37-34(15-24(33)5)44-39(47-37)25-11-13-28(41)14-12-25/h7-23H,1-6H3/q+1
InChIKeyKUEUUIHXJUGBKC-UHFFFAOYSA-N
XLogP10.57
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole
CID 10414026
2-[4-[[2-Butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155553011
2-[4-[[4-Methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155558947
2-[4-[[2-Ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155560093
US10022387, Example 51
CID 122447498
5-(3-Phenylbenzimidazol-5-yl)-1,3-benzoxazol-2-amine
CID 71037615
2-(1-Benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole
CID 7109592
US12492202, Example 21
CID 156824110
5-(4-(1-Phenyl-1H-benzo[d]imidazol-2-yl)phenyl)-2-(quinolin-6-yl)benzo[d]oxazole
CID 90257208
5-(Benzoxazol-2-yl)-1-(tetrahydropyran-4-yl)-2-trifluoromethylbenzimidazole
CID 49821456
2-[(1,3-Diethylbenzo[f]benzimidazol-2-ylidene)-fluoromethyl]-3-ethylbenzo[f][1,3]benzoxazol-3-ium
CID 59955860
(3R)-3-amino-4-[4-(2-amino-1,3-benzoxazol-5-yl)phenyl]-1-[(3R)-3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784364

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole?
The IUPAC name of 6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole (CID 169300977) is 6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole?
The canonical SMILES for 6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole is Cc1cc2nc(-c3ccc(F)cc3)oc2cc1-c1n(-c2c(C(C)C)cc(-c3cc(F)cc(F)c3)cc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole?
The InChIKey is KUEUUIHXJUGBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F3N3O/c1-22(2)31-18-27(26-16-29(42)20-30(43)17-26)19-32(23(3)4)38(31)46-36-10-8-7-9-35(36)45(6)40(46)33-21-37-34(15-24(33)5)44-39(47-37)25-11-13-28(41)14-12-25/h7-23H,1-6H3/q+1.
What are the key properties of 6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole?
6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole has a molecular weight of 630.73 g/mol, XLogP of 10.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-(4-fluorophenyl)-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 169300977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).