[(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate

C32H23F3N4O4 — CID 152534888

IUPAC[(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate
SMILESCC(=O)O[C@H](NC(=O)c1ccc2nc(NC(=O)c3cccnc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1
InChIInChI=1S/C32H23F3N4O4/c1-19(40)43-31(21-6-3-2-4-7-21)39-29(41)23-11-15-26-22(18-23)12-16-27(37-26)38-30(42)25-8-5-17-36-28(25)20-9-13-24(14-10-20)32(33,34)35/h2-18,31H,1H3,(H,39,41)(H,37,38,42)/t31-/m0/s1
InChIKeyYKHRQSTUOOYALS-HKBQPEDESA-N
MW584.55 g/mol
LogP6.56
Rot. Bonds7

About [(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate

[(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate (PubChem CID 152534888) has the molecular formula C32H23F3N4O4 and a molecular weight of 584.55 g/mol. Its IUPAC name is [(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate.

Molecular Properties

Compound Name[(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate
PubChem CID152534888
Molecular FormulaC32H23F3N4O4
Molecular Weight584.55 g/mol
Exact Mass584.17
IUPAC Name[(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate
SMILESCC(=O)O[C@H](NC(=O)c1ccc2nc(NC(=O)c3cccnc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1
InChIInChI=1S/C32H23F3N4O4/c1-19(40)43-31(21-6-3-2-4-7-21)39-29(41)23-11-15-26-22(18-23)12-16-27(37-26)38-30(42)25-8-5-17-36-28(25)20-9-13-24(14-10-20)32(33,34)35/h2-18,31H,1H3,(H,39,41)(H,37,38,42)/t31-/m0/s1
InChIKeyYKHRQSTUOOYALS-HKBQPEDESA-N
XLogP6.56
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate?
The IUPAC name of [(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate (CID 152534888) is [(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate.
What is the SMILES notation for [(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate?
The canonical SMILES for [(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate is CC(=O)O[C@H](NC(=O)c1ccc2nc(NC(=O)c3cccnc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.
What is the InChIKey of [(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate?
The InChIKey is YKHRQSTUOOYALS-HKBQPEDESA-N. The full InChI is InChI=1S/C32H23F3N4O4/c1-19(40)43-31(21-6-3-2-4-7-21)39-29(41)23-11-15-26-22(18-23)12-16-27(37-26)38-30(42)25-8-5-17-36-28(25)20-9-13-24(14-10-20)32(33,34)35/h2-18,31H,1H3,(H,39,41)(H,37,38,42)/t31-/m0/s1.
What are the key properties of [(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate?
[(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate has a molecular weight of 584.55 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-phenyl-[[2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carbonyl]amino]methyl] acetate is sourced from PubChem (CID 152534888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).