[2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate

C46H41F5N8O7 — CID 90985872

IUPAC[2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate
SMILESO=C(CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1)OC(=O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4F)o3)cc2)CC1
InChIInChI=1S/C46H41F5N8O7/c47-33-18-17-32(21-34(33)48)54-45-58-56-43(65-45)41(62)52-30-13-9-28(10-14-30)26-5-1-24(2-6-26)19-39(60)64-40(61)20-25-3-7-27(8-4-25)29-11-15-31(16-12-29)53-42(63)44-57-59-46(66-44)55-38-23-36(50)35(49)22-37(38)51/h9-18,21-27H,1-8,19-20H2,(H,52,62)(H,53,63)(H,54,58)(H,55,59)
InChIKeyJSGOTYCASXEOTI-UHFFFAOYSA-N
MW912.87 g/mol
LogP10.24
Rot. Bonds14

About [2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate

[2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate (PubChem CID 90985872) has the molecular formula C46H41F5N8O7 and a molecular weight of 912.87 g/mol. Its IUPAC name is [2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Name[2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate
PubChem CID90985872
Molecular FormulaC46H41F5N8O7
Molecular Weight912.87 g/mol
Exact Mass912.30
IUPAC Name[2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate
SMILESO=C(CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1)OC(=O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4F)o3)cc2)CC1
InChIInChI=1S/C46H41F5N8O7/c47-33-18-17-32(21-34(33)48)54-45-58-56-43(65-45)41(62)52-30-13-9-28(10-14-30)26-5-1-24(2-6-26)19-39(60)64-40(61)20-25-3-7-27(8-4-25)29-11-15-31(16-12-29)53-42(63)44-57-59-46(66-44)55-38-23-36(50)35(49)22-37(38)51/h9-18,21-27H,1-8,19-20H2,(H,52,62)(H,53,63)(H,54,58)(H,55,59)
InChIKeyJSGOTYCASXEOTI-UHFFFAOYSA-N
XLogP10.24
TPSA203.47 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.87
LogP ≤ 510.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate 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 [2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate?
The IUPAC name of [2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate (CID 90985872) is [2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate.
What is the SMILES notation for [2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate?
The canonical SMILES for [2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate is O=C(CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1)OC(=O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4F)o3)cc2)CC1.
What is the InChIKey of [2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate?
The InChIKey is JSGOTYCASXEOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41F5N8O7/c47-33-18-17-32(21-34(33)48)54-45-58-56-43(65-45)41(62)52-30-13-9-28(10-14-30)26-5-1-24(2-6-26)19-39(60)64-40(61)20-25-3-7-27(8-4-25)29-11-15-31(16-12-29)53-42(63)44-57-59-46(66-44)55-38-23-36(50)35(49)22-37(38)51/h9-18,21-27H,1-8,19-20H2,(H,52,62)(H,53,63)(H,54,58)(H,55,59).
What are the key properties of [2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate?
[2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate has a molecular weight of 912.87 g/mol, XLogP of 10.24, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 90985872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).