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

C19H17BrF3NO3 — CID 67187281

IUPAC2-[(4-bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCC(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(Br)cc1)C(=O)C(=O)O
InChIInChI=1S/C19H17BrF3NO3/c1-2-16(13-5-7-14(8-6-13)19(21,22)23)24(17(25)18(26)27)11-12-3-9-15(20)10-4-12/h3-10,16H,2,11H2,1H3,(H,26,27)
InChIKeyDYGJYWITJQINTG-UHFFFAOYSA-N
MW444.25 g/mol
LogP5.03
Rot. Bonds5

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

2-[(4-bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (PubChem CID 67187281) has the molecular formula C19H17BrF3NO3 and a molecular weight of 444.25 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
PubChem CID67187281
Molecular FormulaC19H17BrF3NO3
Molecular Weight444.25 g/mol
Exact Mass443.03
IUPAC Name2-[(4-bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
SMILESCCC(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(Br)cc1)C(=O)C(=O)O
InChIInChI=1S/C19H17BrF3NO3/c1-2-16(13-5-7-14(8-6-13)19(21,22)23)24(17(25)18(26)27)11-12-3-9-15(20)10-4-12/h3-10,16H,2,11H2,1H3,(H,26,27)
InChIKeyDYGJYWITJQINTG-UHFFFAOYSA-N
XLogP5.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.25
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid (CID 67187281) is 2-[(4-bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is CCC(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(Br)cc1)C(=O)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
The InChIKey is DYGJYWITJQINTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3NO3/c1-2-16(13-5-7-14(8-6-13)19(21,22)23)24(17(25)18(26)27)11-12-3-9-15(20)10-4-12/h3-10,16H,2,11H2,1H3,(H,26,27).
What are the key properties of 2-[(4-bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid?
2-[(4-bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid has a molecular weight of 444.25 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67187281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).