N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide

C34H28F3N3O3 — CID 59711002

IUPACN-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
SMILESCCOC[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1
InChIInChI=1S/C34H28F3N3O3/c1-2-43-21-30(23-8-4-3-5-9-23)39-32(41)25-14-18-29-24(20-25)15-19-31(38-29)40-33(42)28-11-7-6-10-27(28)22-12-16-26(17-13-22)34(35,36)37/h3-20,30H,2,21H2,1H3,(H,39,41)(H,38,40,42)/t30-/m1/s1
InChIKeyPRMVQWBJXQDLCH-SSEXGKCCSA-N
MW583.61 g/mol
LogP7.68
Rot. Bonds9

About N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide

N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide (PubChem CID 59711002) has the molecular formula C34H28F3N3O3 and a molecular weight of 583.61 g/mol. Its IUPAC name is N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
PubChem CID59711002
Molecular FormulaC34H28F3N3O3
Molecular Weight583.61 g/mol
Exact Mass583.21
IUPAC NameN-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
SMILESCCOC[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1
InChIInChI=1S/C34H28F3N3O3/c1-2-43-21-30(23-8-4-3-5-9-23)39-32(41)25-14-18-29-24(20-25)15-19-31(38-29)40-33(42)28-11-7-6-10-27(28)22-12-16-26(17-13-22)34(35,36)37/h3-20,30H,2,21H2,1H3,(H,39,41)(H,38,40,42)/t30-/m1/s1
InChIKeyPRMVQWBJXQDLCH-SSEXGKCCSA-N
XLogP7.68
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The IUPAC name of N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide (CID 59711002) is N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide.
What is the SMILES notation for N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The canonical SMILES for N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide is CCOC[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The InChIKey is PRMVQWBJXQDLCH-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H28F3N3O3/c1-2-43-21-30(23-8-4-3-5-9-23)39-32(41)25-14-18-29-24(20-25)15-19-31(38-29)40-33(42)28-11-7-6-10-27(28)22-12-16-26(17-13-22)34(35,36)37/h3-20,30H,2,21H2,1H3,(H,39,41)(H,38,40,42)/t30-/m1/s1.
What are the key properties of N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide has a molecular weight of 583.61 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-ethoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide is sourced from PubChem (CID 59711002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).