methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate

C33H24F3N3O4 — CID 59710991

IUPACmethyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1
InChIInChI=1S/C33H24F3N3O4/c1-43-32(42)29(21-7-3-2-4-8-21)39-30(40)23-13-17-27-22(19-23)14-18-28(37-27)38-31(41)26-10-6-5-9-25(26)20-11-15-24(16-12-20)33(34,35)36/h2-19,29H,1H3,(H,39,40)(H,37,38,41)/t29-/m0/s1
InChIKeyOSQGURVAYXRIEL-LJAQVGFWSA-N
MW583.57 g/mol
LogP6.82
Rot. Bonds7

About methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate

methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate (PubChem CID 59710991) has the molecular formula C33H24F3N3O4 and a molecular weight of 583.57 g/mol. Its IUPAC name is methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate
PubChem CID59710991
Molecular FormulaC33H24F3N3O4
Molecular Weight583.57 g/mol
Exact Mass583.17
IUPAC Namemethyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1
InChIInChI=1S/C33H24F3N3O4/c1-43-32(42)29(21-7-3-2-4-8-21)39-30(40)23-13-17-27-22(19-23)14-18-28(37-27)38-31(41)26-10-6-5-9-25(26)20-11-15-24(16-12-20)33(34,35)36/h2-19,29H,1H3,(H,39,40)(H,37,38,41)/t29-/m0/s1
InChIKeyOSQGURVAYXRIEL-LJAQVGFWSA-N
XLogP6.82
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.57
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate?
The IUPAC name of methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate (CID 59710991) is methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate is COC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate?
The InChIKey is OSQGURVAYXRIEL-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H24F3N3O4/c1-43-32(42)29(21-7-3-2-4-8-21)39-30(40)23-13-17-27-22(19-23)14-18-28(37-27)38-31(41)26-10-6-5-9-25(26)20-11-15-24(16-12-20)33(34,35)36/h2-19,29H,1H3,(H,39,40)(H,37,38,41)/t29-/m0/s1.
What are the key properties of methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate?
methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate has a molecular weight of 583.57 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate is sourced from PubChem (CID 59710991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).