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

C32H23F3N4O4 — CID 69267405

IUPACmethyl 2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate
SMILESCOC(=O)C(NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccn1
InChIInChI=1S/C32H23F3N4O4/c1-43-31(42)28(26-8-4-5-17-36-26)39-29(40)21-11-15-25-20(18-21)12-16-27(37-25)38-30(41)24-7-3-2-6-23(24)19-9-13-22(14-10-19)32(33,34)35/h2-18,28H,1H3,(H,39,40)(H,37,38,41)
InChIKeyPXDMYLHTKQBULV-UHFFFAOYSA-N
MW584.55 g/mol
LogP6.21
Rot. Bonds7

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

methyl 2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate (PubChem CID 69267405) has the molecular formula C32H23F3N4O4 and a molecular weight of 584.55 g/mol. Its IUPAC name is methyl 2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate
PubChem CID69267405
Molecular FormulaC32H23F3N4O4
Molecular Weight584.55 g/mol
Exact Mass584.17
IUPAC Namemethyl 2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate
SMILESCOC(=O)C(NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccn1
InChIInChI=1S/C32H23F3N4O4/c1-43-31(42)28(26-8-4-5-17-36-26)39-29(40)21-11-15-25-20(18-21)12-16-27(37-25)38-30(41)24-7-3-2-6-23(24)19-9-13-22(14-10-19)32(33,34)35/h2-18,28H,1H3,(H,39,40)(H,37,38,41)
InChIKeyPXDMYLHTKQBULV-UHFFFAOYSA-N
XLogP6.21
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 ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate?
The IUPAC name of methyl 2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate (CID 69267405) is methyl 2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate is COC(=O)C(NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccn1.
What is the InChIKey of methyl 2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate?
The InChIKey is PXDMYLHTKQBULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N4O4/c1-43-31(42)28(26-8-4-5-17-36-26)39-29(40)21-11-15-25-20(18-21)12-16-27(37-25)38-30(41)24-7-3-2-6-23(24)19-9-13-22(14-10-19)32(33,34)35/h2-18,28H,1H3,(H,39,40)(H,37,38,41).
What are the key properties of methyl 2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate?
methyl 2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate has a molecular weight of 584.55 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate is sourced from PubChem (CID 69267405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).