methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate

C23H21F3N4O5 — CID 68682439

IUPACmethyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Oc2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4F)o3)cc2)CC1
InChIInChI=1S/C23H21F3N4O5/c1-33-22(32)12-2-6-14(7-3-12)34-15-8-4-13(5-9-15)27-20(31)21-29-30-23(35-21)28-19-11-17(25)16(24)10-18(19)26/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,27,31)(H,28,30)
InChIKeyJSHOGBLXBYRVSF-UHFFFAOYSA-N
MW490.44 g/mol
LogP4.59
Rot. Bonds7

About methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate

methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate (PubChem CID 68682439) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate
PubChem CID68682439
Molecular FormulaC23H21F3N4O5
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC Namemethyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Oc2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4F)o3)cc2)CC1
InChIInChI=1S/C23H21F3N4O5/c1-33-22(32)12-2-6-14(7-3-12)34-15-8-4-13(5-9-15)27-20(31)21-29-30-23(35-21)28-19-11-17(25)16(24)10-18(19)26/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,27,31)(H,28,30)
InChIKeyJSHOGBLXBYRVSF-UHFFFAOYSA-N
XLogP4.59
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-fluoro-4-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate
CID 59179732
methyl 4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-6-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 67087422
methyl 4-[[5-[[5-(4-methoxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 71031019
4-[4-[[5-[3-(difluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
CID 23652485
methyl 4-[[5-[[5-(4-chloro-2-methoxyanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 67087595
4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
CID 23652427
N-[4-(4-acetylpiperazin-1-yl)phenyl]-5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 68682202
methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 58230932
methyl 3-[4-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclobutane-1-carboxylate
CID 68684968
4-[[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methoxy-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58231106
(2R)-2-[4-[3-chloro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid
CID 68685266
5-(3-chloro-4-cyanoanilino)-N-(4-cyclohexyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 68632889

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate (CID 68682439) is methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(Oc2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4F)o3)cc2)CC1.
What is the InChIKey of methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate?
The InChIKey is JSHOGBLXBYRVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O5/c1-33-22(32)12-2-6-14(7-3-12)34-15-8-4-13(5-9-15)27-20(31)21-29-30-23(35-21)28-19-11-17(25)16(24)10-18(19)26/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,27,31)(H,28,30).
What are the key properties of methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate?
methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate has a molecular weight of 490.44 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 68682439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).