(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate

C26H25F3N2O8 — CID 71730285

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate
SMILESCc1oc(=O)oc1COC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C26H25F3N2O8/c1-15-22(38-25(34)36-15)14-35-23(32)16-2-8-19(9-3-16)37-20-10-4-17(5-11-20)30-24(33)31-18-6-12-21(13-7-18)39-26(27,28)29/h2-3,6-9,12-13,17,20H,4-5,10-11,14H2,1H3,(H2,30,31,33)
InChIKeyJCLIRDPJVJUXQA-UHFFFAOYSA-N
MW550.49 g/mol
LogP5.31
Rot. Bonds8

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate (PubChem CID 71730285) has the molecular formula C26H25F3N2O8 and a molecular weight of 550.49 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate
PubChem CID71730285
Molecular FormulaC26H25F3N2O8
Molecular Weight550.49 g/mol
Exact Mass550.16
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate
SMILESCc1oc(=O)oc1COC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C26H25F3N2O8/c1-15-22(38-25(34)36-15)14-35-23(32)16-2-8-19(9-3-16)37-20-10-4-17(5-11-20)30-24(33)31-18-6-12-21(13-7-18)39-26(27,28)29/h2-3,6-9,12-13,17,20H,4-5,10-11,14H2,1H3,(H2,30,31,33)
InChIKeyJCLIRDPJVJUXQA-UHFFFAOYSA-N
XLogP5.31
TPSA129.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate
CID 157304706
1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea
CID 59053948
1-[4-[4-(2H-tetrazol-5-yl)phenoxy]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71730152
ethyl 4-[4-(cyclopropylcarbamoylamino)anilino]benzoate
CID 112989391
N,N-diethyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxypyridine-2-carboxamide;1-[4-(4-methylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 158293599
1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea
CID 158421344
4-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076103
2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
CID 20602673
1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea
CID 162127990
1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 122660584
ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
CID 11632715
1-(4-nitrosophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea
CID 144808234

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate (CID 71730285) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate is Cc1oc(=O)oc1COC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate?
The InChIKey is JCLIRDPJVJUXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O8/c1-15-22(38-25(34)36-15)14-35-23(32)16-2-8-19(9-3-16)37-20-10-4-17(5-11-20)30-24(33)31-18-6-12-21(13-7-18)39-26(27,28)29/h2-3,6-9,12-13,17,20H,4-5,10-11,14H2,1H3,(H2,30,31,33).
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate has a molecular weight of 550.49 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate is sourced from PubChem (CID 71730285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).