ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate

C23H19BrF3NO3 — CID 67185469

IUPACethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(Br)c2ccccc12
InChIInChI=1S/C23H19BrF3NO3/c1-2-31-22(30)21(29)28(13-15-7-10-17(11-8-15)23(25,26)27)14-16-9-12-20(24)19-6-4-3-5-18(16)19/h3-12H,2,13-14H2,1H3
InChIKeyXOKFDKLDUZAPHI-UHFFFAOYSA-N
MW494.31 g/mol
LogP5.71
Rot. Bonds5

About ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate

ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate (PubChem CID 67185469) has the molecular formula C23H19BrF3NO3 and a molecular weight of 494.31 g/mol. Its IUPAC name is ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
PubChem CID67185469
Molecular FormulaC23H19BrF3NO3
Molecular Weight494.31 g/mol
Exact Mass493.05
IUPAC Nameethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(Br)c2ccccc12
InChIInChI=1S/C23H19BrF3NO3/c1-2-31-22(30)21(29)28(13-15-7-10-17(11-8-15)23(25,26)27)14-16-9-12-20(24)19-6-4-3-5-18(16)19/h3-12H,2,13-14H2,1H3
InChIKeyXOKFDKLDUZAPHI-UHFFFAOYSA-N
XLogP5.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.31
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate
CID 150037764
ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 67189052
ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 169111632
ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187479
ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate
CID 177129070
ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 142844508
ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187465
ethyl 2-[(4-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-2-oxoacetate
CID 169111911
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
ethyl 2-[4-dibenzofuran-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetate
CID 67187128
ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60690805

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate (CID 67185469) is ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate is CCOC(=O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(Br)c2ccccc12.
What is the InChIKey of ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
The InChIKey is XOKFDKLDUZAPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3NO3/c1-2-31-22(30)21(29)28(13-15-7-10-17(11-8-15)23(25,26)27)14-16-9-12-20(24)19-6-4-3-5-18(16)19/h3-12H,2,13-14H2,1H3.
What are the key properties of ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate has a molecular weight of 494.31 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate is sourced from PubChem (CID 67185469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).