methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate

C22H23F3N2O5 — CID 16756274

IUPACmethyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H23F3N2O5/c1-30-20(28)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)26-21(29)27-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H2,26,27,29)
InChIKeyZMRQAODMZYVPQO-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.88
Rot. Bonds6

About methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate

methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate (PubChem CID 16756274) has the molecular formula C22H23F3N2O5 and a molecular weight of 452.43 g/mol. Its IUPAC name is methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate
PubChem CID16756274
Molecular FormulaC22H23F3N2O5
Molecular Weight452.43 g/mol
Exact Mass452.16
IUPAC Namemethyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H23F3N2O5/c1-30-20(28)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)26-21(29)27-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H2,26,27,29)
InChIKeyZMRQAODMZYVPQO-UHFFFAOYSA-N
XLogP4.88
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate?
The IUPAC name of methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate (CID 16756274) is methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate.
What is the SMILES notation for methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate?
The canonical SMILES for methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate is COC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate?
The InChIKey is ZMRQAODMZYVPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O5/c1-30-20(28)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)26-21(29)27-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H2,26,27,29).
What are the key properties of methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate?
methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate has a molecular weight of 452.43 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate is sourced from PubChem (CID 16756274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).