4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid

C28H28F3N3O6 — CID 22405560

IUPAC4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2ccc(C(=O)O)cc2)c1=O)C(O)C(F)(F)F
InChIInChI=1S/C28H28F3N3O6/c1-16(2)24(25(37)28(29,30)31)33-23(36)15-34-21(18-6-4-3-5-7-18)13-12-20(26(34)38)32-22(35)14-17-8-10-19(11-9-17)27(39)40/h3-13,16,24-25,37H,14-15H2,1-2H3,(H,32,35)(H,33,36)(H,39,40)
InChIKeyJWQVVGZVJQPPKJ-UHFFFAOYSA-N
MW559.54 g/mol
LogP3.46
Rot. Bonds10

About 4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid

4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid (PubChem CID 22405560) has the molecular formula C28H28F3N3O6 and a molecular weight of 559.54 g/mol. Its IUPAC name is 4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid
PubChem CID22405560
Molecular FormulaC28H28F3N3O6
Molecular Weight559.54 g/mol
Exact Mass559.19
IUPAC Name4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2ccc(C(=O)O)cc2)c1=O)C(O)C(F)(F)F
InChIInChI=1S/C28H28F3N3O6/c1-16(2)24(25(37)28(29,30)31)33-23(36)15-34-21(18-6-4-3-5-7-18)13-12-20(26(34)38)32-22(35)14-17-8-10-19(11-9-17)27(39)40/h3-13,16,24-25,37H,14-15H2,1-2H3,(H,32,35)(H,33,36)(H,39,40)
InChIKeyJWQVVGZVJQPPKJ-UHFFFAOYSA-N
XLogP3.46
TPSA137.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid (CID 22405560) is 4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2ccc(C(=O)O)cc2)c1=O)C(O)C(F)(F)F.
What is the InChIKey of 4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid?
The InChIKey is JWQVVGZVJQPPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O6/c1-16(2)24(25(37)28(29,30)31)33-23(36)15-34-21(18-6-4-3-5-7-18)13-12-20(26(34)38)32-22(35)14-17-8-10-19(11-9-17)27(39)40/h3-13,16,24-25,37H,14-15H2,1-2H3,(H,32,35)(H,33,36)(H,39,40).
What are the key properties of 4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid?
4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid has a molecular weight of 559.54 g/mol, XLogP of 3.46, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 22405560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).