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

C46H43F3N8O7 — CID 91029745

IUPAC[2-[4-[4-[[5-(2,5-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate
SMILESO=C(CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cccc(F)c4)o3)cc2)CC1)OC(=O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)ccc4F)o3)cc2)CC1
InChIInChI=1S/C46H43F3N8O7/c47-32-2-1-3-36(24-32)52-45-56-54-43(63-45)41(60)50-34-17-12-30(13-18-34)28-8-4-26(5-9-28)22-39(58)62-40(59)23-27-6-10-29(11-7-27)31-14-19-35(20-15-31)51-42(61)44-55-57-46(64-44)53-38-25-33(48)16-21-37(38)49/h1-3,12-21,24-29H,4-11,22-23H2,(H,50,60)(H,51,61)(H,52,56)(H,53,57)
InChIKeyBQOPJELKIGPSKX-UHFFFAOYSA-N
MW876.89 g/mol
LogP9.96
Rot. Bonds14

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

[2-[4-[4-[[5-(2,5-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate (PubChem CID 91029745) has the molecular formula C46H43F3N8O7 and a molecular weight of 876.89 g/mol. Its IUPAC name is [2-[4-[4-[[5-(2,5-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Name[2-[4-[4-[[5-(2,5-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate
PubChem CID91029745
Molecular FormulaC46H43F3N8O7
Molecular Weight876.89 g/mol
Exact Mass876.32
IUPAC Name[2-[4-[4-[[5-(2,5-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate
SMILESO=C(CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cccc(F)c4)o3)cc2)CC1)OC(=O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)ccc4F)o3)cc2)CC1
InChIInChI=1S/C46H43F3N8O7/c47-32-2-1-3-36(24-32)52-45-56-54-43(63-45)41(60)50-34-17-12-30(13-18-34)28-8-4-26(5-9-28)22-39(58)62-40(59)23-27-6-10-29(11-7-27)31-14-19-35(20-15-31)51-42(61)44-55-57-46(64-44)53-38-25-33(48)16-21-37(38)49/h1-3,12-21,24-29H,4-11,22-23H2,(H,50,60)(H,51,61)(H,52,56)(H,53,57)
InChIKeyBQOPJELKIGPSKX-UHFFFAOYSA-N
XLogP9.96
TPSA203.47 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.89
LogP ≤ 59.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-[4-[4-[[5-(2,5-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate with MolForge

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Related Compounds

Trans-4-[4-[[[5-[(3,4-difluorophenyl)amino]-1,3,4-oxadiazol-2-yl]carbonyl]amino]phenyl]cyclohexaneacetic acid
CID 23648867
(4-{4-[({5-[(2-Fluorophenyl)amino]-1,3,4-oxadiazol-2-yl}carbonyl)amino]phenyl}cyclohexyl)acetic acid
CID 59464331
2-[4-[4-[[5-(2-Fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid
CID 68681268
2-[3-[4-[[5-(2-Fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]phenyl]acetic acid
CID 68683791
4-[4-[[5-(2-Fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid
CID 68686074
7-[4-[[5-(3,4-Difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylic acid
CID 73441792
2-[3-[4-[[5-(3,4-Difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[5.5]undecan-9-yl]acetic acid
CID 73670267
4-{4-[({5-[(2-Fluorophenyl)amino]-1,3,4-oxadiazol-2-yl}carbonyl)amino]phenyl}butanoic acid
CID 59464318
2-[4-[4-[[5-(2-Fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]cyclohexyl]phenyl]acetic acid
CID 68682544
2-[4-[4-[[5-(2,4,5-Trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68682846
Sodium 7-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[3.5]nonane-2-carboxylate
CID 168270326
Sodium 2-[3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]spiro[5.5]undecan-9-yl]acetate
CID 168270450

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[[5-(2,5-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate?
The IUPAC name of [2-[4-[4-[[5-(2,5-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate (CID 91029745) is [2-[4-[4-[[5-(2,5-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate.
What is the SMILES notation for [2-[4-[4-[[5-(2,5-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate?
The canonical SMILES for [2-[4-[4-[[5-(2,5-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate is O=C(CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cccc(F)c4)o3)cc2)CC1)OC(=O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)ccc4F)o3)cc2)CC1.
What is the InChIKey of [2-[4-[4-[[5-(2,5-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate?
The InChIKey is BQOPJELKIGPSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43F3N8O7/c47-32-2-1-3-36(24-32)52-45-56-54-43(63-45)41(60)50-34-17-12-30(13-18-34)28-8-4-26(5-9-28)22-39(58)62-40(59)23-27-6-10-29(11-7-27)31-14-19-35(20-15-31)51-42(61)44-55-57-46(64-44)53-38-25-33(48)16-21-37(38)49/h1-3,12-21,24-29H,4-11,22-23H2,(H,50,60)(H,51,61)(H,52,56)(H,53,57).
What are the key properties of [2-[4-[4-[[5-(2,5-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate?
[2-[4-[4-[[5-(2,5-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate has a molecular weight of 876.89 g/mol, XLogP of 9.96, 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-(2,5-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl] 2-[4-[4-[[5-(3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 91029745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).