4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate

C26H21F3NO5- — CID 150037764

IUPAC4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate
SMILESCCOC(=O)C(=O)N(Cc1ccc(-c2ccc(C(=O)[O-])cc2)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H22F3NO5/c1-2-35-25(34)23(31)30(16-18-5-13-22(14-6-18)26(27,28)29)15-17-3-7-19(8-4-17)20-9-11-21(12-10-20)24(32)33/h3-14H,2,15-16H2,1H3,(H,32,33)/p-1
InChIKeyDIPWMRJZHGURFQ-UHFFFAOYSA-M
MW484.45 g/mol
LogP3.83
Rot. Bonds7

About 4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate

4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate (PubChem CID 150037764) has the molecular formula C26H21F3NO5- and a molecular weight of 484.45 g/mol. Its IUPAC name is 4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Name4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate
PubChem CID150037764
Molecular FormulaC26H21F3NO5-
Molecular Weight484.45 g/mol
Exact Mass484.14
IUPAC Name4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate
SMILESCCOC(=O)C(=O)N(Cc1ccc(-c2ccc(C(=O)[O-])cc2)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H22F3NO5/c1-2-35-25(34)23(31)30(16-18-5-13-22(14-6-18)26(27,28)29)15-17-3-7-19(8-4-17)20-9-11-21(12-10-20)24(32)33/h3-14H,2,15-16H2,1H3,(H,32,33)/p-1
InChIKeyDIPWMRJZHGURFQ-UHFFFAOYSA-M
XLogP3.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67189049
ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67185469
ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187479
ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187465
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 169111632
ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 67189052
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60690805
ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 142844508
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 54144529

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate?
The IUPAC name of 4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate (CID 150037764) is 4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for 4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for 4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate is CCOC(=O)C(=O)N(Cc1ccc(-c2ccc(C(=O)[O-])cc2)cc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate?
The InChIKey is DIPWMRJZHGURFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22F3NO5/c1-2-35-25(34)23(31)30(16-18-5-13-22(14-6-18)26(27,28)29)15-17-3-7-19(8-4-17)20-9-11-21(12-10-20)24(32)33/h3-14H,2,15-16H2,1H3,(H,32,33)/p-1.
What are the key properties of 4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate?
4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate has a molecular weight of 484.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 150037764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).