methyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate

C26H27F3N4O4 — CID 69397494

IUPACmethyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate
SMILESCOC(=O)C(C)(C)C1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4F)o3)cc2)CC1
InChIInChI=1S/C26H27F3N4O4/c1-26(2,24(35)36-3)16-8-4-14(5-9-16)15-6-10-17(11-7-15)30-22(34)23-32-33-25(37-23)31-19-13-12-18(27)20(28)21(19)29/h6-7,10-14,16H,4-5,8-9H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyOFLZYWLLNFSUQZ-UHFFFAOYSA-N
MW516.52 g/mol
LogP5.96
Rot. Bonds7

About methyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate

methyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate (PubChem CID 69397494) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is methyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate
PubChem CID69397494
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC Namemethyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate
SMILESCOC(=O)C(C)(C)C1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4F)o3)cc2)CC1
InChIInChI=1S/C26H27F3N4O4/c1-26(2,24(35)36-3)16-8-4-14(5-9-16)15-6-10-17(11-7-15)30-22(34)23-32-33-25(37-23)31-19-13-12-18(27)20(28)21(19)29/h6-7,10-14,16H,4-5,8-9H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyOFLZYWLLNFSUQZ-UHFFFAOYSA-N
XLogP5.96
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-(2-fluoroanilino)-N-[4-[4-(2-hydroxyethyl)cyclohexyl]phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 59464071
N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 59464165
N-[4-[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 68685545
2-[4-[4-[[5-(2,4-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68681985
2-[4-[4-[[5-(4-methylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68683617
methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate
CID 68684968
2-[4-[4-[[5-[4-[(2-methylpropan-2-yl)oxy]anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68686095
2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68683346
methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 91417316
2-[4-[4-[[5-[4-(trifluoromethylsulfanyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68685663
(2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 68681801
2-[4-[4-[[5-(4-ethylsulfonylanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68685352

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate?
The IUPAC name of methyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate (CID 69397494) is methyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate is COC(=O)C(C)(C)C1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4F)o3)cc2)CC1.
What is the InChIKey of methyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate?
The InChIKey is OFLZYWLLNFSUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-26(2,24(35)36-3)16-8-4-14(5-9-16)15-6-10-17(11-7-15)30-22(34)23-32-33-25(37-23)31-19-13-12-18(27)20(28)21(19)29/h6-7,10-14,16H,4-5,8-9H2,1-3H3,(H,30,34)(H,31,33).
What are the key properties of methyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate?
methyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate has a molecular weight of 516.52 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[4-[4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoate is sourced from PubChem (CID 69397494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).