ethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate

C28H24F2N2O3 — CID 162397984

IUPACethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate
SMILESCCOC(=O)C(F)(F)C[C@@H](c1ccccc1)c1ccc(NC(=O)c2ccccc2)c2ncccc12
InChIInChI=1S/C28H24F2N2O3/c1-2-35-27(34)28(29,30)18-23(19-10-5-3-6-11-19)21-15-16-24(25-22(21)14-9-17-31-25)32-26(33)20-12-7-4-8-13-20/h3-17,23H,2,18H2,1H3,(H,32,33)/t23-/m0/s1
InChIKeyNZYYNDSDAQRYII-QHCPKHFHSA-N
MW474.51 g/mol
LogP6.21
Rot. Bonds8

About ethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate

ethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate (PubChem CID 162397984) has the molecular formula C28H24F2N2O3 and a molecular weight of 474.51 g/mol. Its IUPAC name is ethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate
PubChem CID162397984
Molecular FormulaC28H24F2N2O3
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Nameethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate
SMILESCCOC(=O)C(F)(F)C[C@@H](c1ccccc1)c1ccc(NC(=O)c2ccccc2)c2ncccc12
InChIInChI=1S/C28H24F2N2O3/c1-2-35-27(34)28(29,30)18-23(19-10-5-3-6-11-19)21-15-16-24(25-22(21)14-9-17-31-25)32-26(33)20-12-7-4-8-13-20/h3-17,23H,2,18H2,1H3,(H,32,33)/t23-/m0/s1
InChIKeyNZYYNDSDAQRYII-QHCPKHFHSA-N
XLogP6.21
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate?
The IUPAC name of ethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate (CID 162397984) is ethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate.
What is the SMILES notation for ethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate?
The canonical SMILES for ethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate is CCOC(=O)C(F)(F)C[C@@H](c1ccccc1)c1ccc(NC(=O)c2ccccc2)c2ncccc12.
What is the InChIKey of ethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate?
The InChIKey is NZYYNDSDAQRYII-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H24F2N2O3/c1-2-35-27(34)28(29,30)18-23(19-10-5-3-6-11-19)21-15-16-24(25-22(21)14-9-17-31-25)32-26(33)20-12-7-4-8-13-20/h3-17,23H,2,18H2,1H3,(H,32,33)/t23-/m0/s1.
What are the key properties of ethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate?
ethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate has a molecular weight of 474.51 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(8-benzamidoquinolin-5-yl)-2,2-difluoro-4-phenylbutanoate is sourced from PubChem (CID 162397984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).