methyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate

C29H29F3N2O3S — CID 67483146

IUPACmethyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C29H29F3N2O3S/c1-37-27(35)23-9-7-20(8-10-23)19-34(25-15-11-22(12-16-25)21-5-3-2-4-6-21)28(36)33-24-13-17-26(18-14-24)38-29(30,31)32/h7-18,21H,2-6,19H2,1H3,(H,33,36)
InChIKeyCUHYAHMMVCLBCS-UHFFFAOYSA-N
MW542.62 g/mol
LogP8.37
Rot. Bonds7

About methyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate

methyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate (PubChem CID 67483146) has the molecular formula C29H29F3N2O3S and a molecular weight of 542.62 g/mol. Its IUPAC name is methyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate
PubChem CID67483146
Molecular FormulaC29H29F3N2O3S
Molecular Weight542.62 g/mol
Exact Mass542.19
IUPAC Namemethyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C29H29F3N2O3S/c1-37-27(35)23-9-7-20(8-10-23)19-34(25-15-11-22(12-16-25)21-5-3-2-4-6-21)28(36)33-24-13-17-26(18-14-24)38-29(30,31)32/h7-18,21H,2-6,19H2,1H3,(H,33,36)
InChIKeyCUHYAHMMVCLBCS-UHFFFAOYSA-N
XLogP8.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate (CID 67483146) is methyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)Nc2ccc(SC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate?
The InChIKey is CUHYAHMMVCLBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O3S/c1-37-27(35)23-9-7-20(8-10-23)19-34(25-15-11-22(12-16-25)21-5-3-2-4-6-21)28(36)33-24-13-17-26(18-14-24)38-29(30,31)32/h7-18,21H,2-6,19H2,1H3,(H,33,36).
What are the key properties of methyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate?
methyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate has a molecular weight of 542.62 g/mol, XLogP of 8.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoate is sourced from PubChem (CID 67483146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).