methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate

C27H26F3NO3 — CID 58148951

IUPACmethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)OC)cc(C(F)(F)F)c1)C(=O)c1ccccc1
InChIInChI=1S/C27H26F3NO3/c1-4-31(26(33)20-8-6-5-7-9-20)17-22-12-18(2)10-11-24(22)21-13-19(15-25(32)34-3)14-23(16-21)27(28,29)30/h5-14,16H,4,15,17H2,1-3H3
InChIKeyVGVNTTKAXPNJLC-UHFFFAOYSA-N
MW469.50 g/mol
LogP6.06
Rot. Bonds7

About methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate

methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate (PubChem CID 58148951) has the molecular formula C27H26F3NO3 and a molecular weight of 469.50 g/mol. Its IUPAC name is methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
PubChem CID58148951
Molecular FormulaC27H26F3NO3
Molecular Weight469.50 g/mol
Exact Mass469.19
IUPAC Namemethyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)OC)cc(C(F)(F)F)c1)C(=O)c1ccccc1
InChIInChI=1S/C27H26F3NO3/c1-4-31(26(33)20-8-6-5-7-9-20)17-22-12-18(2)10-11-24(22)21-13-19(15-25(32)34-3)14-23(16-21)27(28,29)30/h5-14,16H,4,15,17H2,1-3H3
InChIKeyVGVNTTKAXPNJLC-UHFFFAOYSA-N
XLogP6.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate
CID 58149019
2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072219
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072391
methyl 2-[3-chloro-5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66607932
methyl 2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-fluorophenyl]acetate
CID 66607619
2-[2-[2-[[benzoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 68614924
methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 58288530
methyl 2-[ethyl-[3-(trifluoromethyl)benzoyl]amino]acetate
CID 61383269
2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 58149252
methyl 3-[ethyl-[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 61011016
(2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid
CID 86651111
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid
CID 66607775

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate (CID 58148951) is methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate is CCN(Cc1cc(C)ccc1-c1cc(CC(=O)OC)cc(C(F)(F)F)c1)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is VGVNTTKAXPNJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO3/c1-4-31(26(33)20-8-6-5-7-9-20)17-22-12-18(2)10-11-24(22)21-13-19(15-25(32)34-3)14-23(16-21)27(28,29)30/h5-14,16H,4,15,17H2,1-3H3.
What are the key properties of methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 469.50 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[[benzoyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 58148951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).