methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate

C27H27F3N2O4 — CID 142653467

IUPACmethyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(N)=O)c2ccc(OC(F)(F)F)cc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H27F3N2O4/c1-26(2,3)20-11-9-18(10-12-20)22-15-21(36-27(28,29)30)13-14-23(22)32(25(31)34)16-17-5-7-19(8-6-17)24(33)35-4/h5-15H,16H2,1-4H3,(H2,31,34)
InChIKeyJVYWEJAZXXJFNV-UHFFFAOYSA-N
MW500.52 g/mol
LogP6.42
Rot. Bonds6

About methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate

methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate (PubChem CID 142653467) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate
PubChem CID142653467
Molecular FormulaC27H27F3N2O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Namemethyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(N)=O)c2ccc(OC(F)(F)F)cc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H27F3N2O4/c1-26(2,3)20-11-9-18(10-12-20)22-15-21(36-27(28,29)30)13-14-23(22)32(25(31)34)16-17-5-7-19(8-6-17)24(33)35-4/h5-15H,16H2,1-4H3,(H2,31,34)
InChIKeyJVYWEJAZXXJFNV-UHFFFAOYSA-N
XLogP6.42
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate with MolForge

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Related Compounds

2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 87216641
methyl 2-[N-[(4-tert-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)anilino]-2-oxoacetate
CID 59820970
2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 87216567
2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66962192
methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 59820973
dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 55905259
1-(1H-indol-4-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 69449317
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134628857
methyl 4-(amino-fluoro-iodomethoxy)benzoate
CID 140697614
methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 59820829
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
4-[[(4-acetylphenyl)methyl-benzylamino]methyl]benzoic acid;N,N-bis[(4-tert-butylphenyl)methyl]-1-phenylmethanamine;N-[(4-fluorophenyl)methyl]-1-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]methanamine;methyl 4-[[benzyl-[(4-methoxycarbonylphenyl)methyl]amino]methyl]benzoate
CID 158097123

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate (CID 142653467) is methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate is COC(=O)c1ccc(CN(C(N)=O)c2ccc(OC(F)(F)F)cc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate?
The InChIKey is JVYWEJAZXXJFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4/c1-26(2,3)20-11-9-18(10-12-20)22-15-21(36-27(28,29)30)13-14-23(22)32(25(31)34)16-17-5-7-19(8-6-17)24(33)35-4/h5-15H,16H2,1-4H3,(H2,31,34).
What are the key properties of methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate?
methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate has a molecular weight of 500.52 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate is sourced from PubChem (CID 142653467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).