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

C33H26F3N3O3 — CID 160909901

IUPACN-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
SMILESCOC[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1
InChIInChI=1S/C33H26F3N3O3/c1-42-20-29(22-7-3-2-4-8-22)38-31(40)24-13-17-28-23(19-24)14-18-30(37-28)39-32(41)27-10-6-5-9-26(27)21-11-15-25(16-12-21)33(34,35)36/h2-19,29H,20H2,1H3,(H,38,40)(H,37,39,41)/t29-/m1/s1
InChIKeySQQGNNNDVQVNTF-GDLZYMKVSA-N
MW569.58 g/mol
LogP7.29
Rot. Bonds8

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

N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide (PubChem CID 160909901) has the molecular formula C33H26F3N3O3 and a molecular weight of 569.58 g/mol. Its IUPAC name is N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
PubChem CID160909901
Molecular FormulaC33H26F3N3O3
Molecular Weight569.58 g/mol
Exact Mass569.19
IUPAC NameN-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
SMILESCOC[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1
InChIInChI=1S/C33H26F3N3O3/c1-42-20-29(22-7-3-2-4-8-22)38-31(40)24-13-17-28-23(19-24)14-18-30(37-28)39-32(41)27-10-6-5-9-26(27)21-11-15-25(16-12-21)33(34,35)36/h2-19,29H,20H2,1H3,(H,38,40)(H,37,39,41)/t29-/m1/s1
InChIKeySQQGNNNDVQVNTF-GDLZYMKVSA-N
XLogP7.29
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide with MolForge

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Related Compounds

methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate
CID 59710991
N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 157208298
methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate
CID 59711001
N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 59711004
N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 154281432
N-quinolin-2-yl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 69267048
N-(6-formylquinolin-2-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59710980
N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
CID 91021047
ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate
CID 58874780
N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
CID 90925385
N-propan-2-yl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
CID 10277298
N-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 160957169

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The IUPAC name of N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide (CID 160909901) is N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide.
What is the SMILES notation for N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The canonical SMILES for N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide is COC[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The InChIKey is SQQGNNNDVQVNTF-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H26F3N3O3/c1-42-20-29(22-7-3-2-4-8-22)38-31(40)24-13-17-28-23(19-24)14-18-30(37-28)39-32(41)27-10-6-5-9-26(27)21-11-15-25(16-12-21)33(34,35)36/h2-19,29H,20H2,1H3,(H,38,40)(H,37,39,41)/t29-/m1/s1.
What are the key properties of N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide has a molecular weight of 569.58 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide is sourced from PubChem (CID 160909901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).