2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid

C23H19BrF3NO3 — CID 67185470

IUPAC2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCC(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(Br)c2ccccc12)C(=O)C(=O)O
InChIInChI=1S/C23H19BrF3NO3/c1-2-20(14-7-10-16(11-8-14)23(25,26)27)28(21(29)22(30)31)13-15-9-12-19(24)18-6-4-3-5-17(15)18/h3-12,20H,2,13H2,1H3,(H,30,31)
InChIKeyJAEOTGJGTANZHK-UHFFFAOYSA-N
MW494.31 g/mol
LogP6.19
Rot. Bonds5

About 2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid

2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (PubChem CID 67185470) has the molecular formula C23H19BrF3NO3 and a molecular weight of 494.31 g/mol. Its IUPAC name is 2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
PubChem CID67185470
Molecular FormulaC23H19BrF3NO3
Molecular Weight494.31 g/mol
Exact Mass493.05
IUPAC Name2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCC(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(Br)c2ccccc12)C(=O)C(=O)O
InChIInChI=1S/C23H19BrF3NO3/c1-2-20(14-7-10-16(11-8-14)23(25,26)27)28(21(29)22(30)31)13-15-9-12-19(24)18-6-4-3-5-17(15)18/h3-12,20H,2,13H2,1H3,(H,30,31)
InChIKeyJAEOTGJGTANZHK-UHFFFAOYSA-N
XLogP6.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.31
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67185469
2-[(4-Dec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67186042
2-[(4-Bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67187281
2-[(4-Dodec-1-ynylnaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67187661
2-[(2-Bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67189050
[(2R)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid
CID 130274699
[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid
CID 130274725
[(2S)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid
CID 130276567
[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-[(1S)-1-naphthalen-1-ylethyl]carbamic acid
CID 137351354
[1-(4-Bromophenyl)-2,2,2-trifluoroethyl]-(1-naphthalen-1-ylethyl)carbamic acid
CID 137351355
2-[(4-Dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 150803920
N-[(2R)-2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]carbamate
CID 153693517

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (CID 67185470) is 2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is CCC(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(Br)c2ccccc12)C(=O)C(=O)O.
What is the InChIKey of 2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The InChIKey is JAEOTGJGTANZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3NO3/c1-2-20(14-7-10-16(11-8-14)23(25,26)27)28(21(29)22(30)31)13-15-9-12-19(24)18-6-4-3-5-17(15)18/h3-12,20H,2,13H2,1H3,(H,30,31).
What are the key properties of 2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid has a molecular weight of 494.31 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromonaphthalen-1-yl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67185470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).