1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C33H31F3N4O4 — CID 133068191

IUPAC1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cn1c(C(F)(F)F)nc3ccccc31)CCOCCO2
InChIInChI=1S/C33H31F3N4O4/c1-21-31(22(2)44-38-21)25-10-11-29-26(18-25)17-23-6-5-7-24(16-23)19-39(12-13-42-14-15-43-29)30(41)20-40-28-9-4-3-8-27(28)37-32(40)33(34,35)36/h3-11,16,18H,12-15,17,19-20H2,1-2H3
InChIKeyCGPWJZZZLDMAAM-UHFFFAOYSA-N
MW604.63 g/mol
LogP6.36
Rot. Bonds3

About 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 133068191) has the molecular formula C33H31F3N4O4 and a molecular weight of 604.63 g/mol. Its IUPAC name is 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID133068191
Molecular FormulaC33H31F3N4O4
Molecular Weight604.63 g/mol
Exact Mass604.23
IUPAC Name1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cn1c(C(F)(F)F)nc3ccccc31)CCOCCO2
InChIInChI=1S/C33H31F3N4O4/c1-21-31(22(2)44-38-21)25-10-11-29-26(18-25)17-23-6-5-7-24(16-23)19-39(12-13-42-14-15-43-29)30(41)20-40-28-9-4-3-8-27(28)37-32(40)33(34,35)36/h3-11,16,18H,12-15,17,19-20H2,1-2H3
InChIKeyCGPWJZZZLDMAAM-UHFFFAOYSA-N
XLogP6.36
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 133068191) is 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cn1c(C(F)(F)F)nc3ccccc31)CCOCCO2.
What is the InChIKey of 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is CGPWJZZZLDMAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O4/c1-21-31(22(2)44-38-21)25-10-11-29-26(18-25)17-23-6-5-7-24(16-23)19-39(12-13-42-14-15-43-29)30(41)20-40-28-9-4-3-8-27(28)37-32(40)33(34,35)36/h3-11,16,18H,12-15,17,19-20H2,1-2H3.
What are the key properties of 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 604.63 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 133068191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).