methyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate

C24H22F3N3O5 — CID 56929414

IUPACmethyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3ccc(NC(=O)c4ccc(OC(F)(F)F)cc4)cc3)no2)CC1
InChIInChI=1S/C24H22F3N3O5/c1-33-23(32)17-4-2-16(3-5-17)22-29-20(30-35-22)14-6-10-18(11-7-14)28-21(31)15-8-12-19(13-9-15)34-24(25,26)27/h6-13,16-17H,2-5H2,1H3,(H,28,31)
InChIKeyMMZBFMSTZOZKIM-UHFFFAOYSA-N
MW489.45 g/mol
LogP5.33
Rot. Bonds6

About methyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate

methyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate (PubChem CID 56929414) has the molecular formula C24H22F3N3O5 and a molecular weight of 489.45 g/mol. Its IUPAC name is methyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate
PubChem CID56929414
Molecular FormulaC24H22F3N3O5
Molecular Weight489.45 g/mol
Exact Mass489.15
IUPAC Namemethyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3ccc(NC(=O)c4ccc(OC(F)(F)F)cc4)cc3)no2)CC1
InChIInChI=1S/C24H22F3N3O5/c1-33-23(32)17-4-2-16(3-5-17)22-29-20(30-35-22)14-6-10-18(11-7-14)28-21(31)15-8-12-19(13-9-15)34-24(25,26)27/h6-13,16-17H,2-5H2,1H3,(H,28,31)
InChIKeyMMZBFMSTZOZKIM-UHFFFAOYSA-N
XLogP5.33
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate (CID 56929414) is methyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc(-c3ccc(NC(=O)c4ccc(OC(F)(F)F)cc4)cc3)no2)CC1.
What is the InChIKey of methyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?
The InChIKey is MMZBFMSTZOZKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5/c1-33-23(32)17-4-2-16(3-5-17)22-29-20(30-35-22)14-6-10-18(11-7-14)28-21(31)15-8-12-19(13-9-15)34-24(25,26)27/h6-13,16-17H,2-5H2,1H3,(H,28,31).
What are the key properties of methyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?
methyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate has a molecular weight of 489.45 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 56929414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).