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

C40H41F3N4O2 — CID 157208298

IUPACN-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
SMILESCCCCN(CCCC)C[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1
InChIInChI=1S/C40H41F3N4O2/c1-3-5-24-47(25-6-4-2)27-36(29-12-8-7-9-13-29)45-38(48)31-18-22-35-30(26-31)19-23-37(44-35)46-39(49)34-15-11-10-14-33(34)28-16-20-32(21-17-28)40(41,42)43/h7-23,26,36H,3-6,24-25,27H2,1-2H3,(H,45,48)(H,44,46,49)/t36-/m1/s1
InChIKeyARPJOGCEMVZRFW-PSXMRANNSA-N
MW666.79 g/mol
LogP9.55
Rot. Bonds14

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

N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide (PubChem CID 157208298) has the molecular formula C40H41F3N4O2 and a molecular weight of 666.79 g/mol. Its IUPAC name is N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
PubChem CID157208298
Molecular FormulaC40H41F3N4O2
Molecular Weight666.79 g/mol
Exact Mass666.32
IUPAC NameN-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
SMILESCCCCN(CCCC)C[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1
InChIInChI=1S/C40H41F3N4O2/c1-3-5-24-47(25-6-4-2)27-36(29-12-8-7-9-13-29)45-38(48)31-18-22-35-30(26-31)19-23-37(44-35)46-39(49)34-15-11-10-14-33(34)28-16-20-32(21-17-28)40(41,42)43/h7-23,26,36H,3-6,24-25,27H2,1-2H3,(H,45,48)(H,44,46,49)/t36-/m1/s1
InChIKeyARPJOGCEMVZRFW-PSXMRANNSA-N
XLogP9.55
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 154281432
N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 160909901
methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate
CID 59710991
N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 59711004
methyl 2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylate
CID 59711001
N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
CID 91021047
N-quinolin-2-yl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 69267048
N-[2-(dibutylamino)-1-phenylethyl]benzamide;hydrochloride
CID 3027044
N-(6-formylquinolin-2-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59710980
N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
CID 90925385
N-[(1S)-2-(4-ethylpiperazin-1-yl)-2-oxo-1-phenylethyl]-2-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 160957169
N-[6-[[[(1S)-2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-methylamino]methyl]quinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 91510238

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The IUPAC name of N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide (CID 157208298) is N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide.
What is the SMILES notation for N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The canonical SMILES for N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide is CCCCN(CCCC)C[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
The InChIKey is ARPJOGCEMVZRFW-PSXMRANNSA-N. The full InChI is InChI=1S/C40H41F3N4O2/c1-3-5-24-47(25-6-4-2)27-36(29-12-8-7-9-13-29)45-38(48)31-18-22-35-30(26-31)19-23-37(44-35)46-39(49)34-15-11-10-14-33(34)28-16-20-32(21-17-28)40(41,42)43/h7-23,26,36H,3-6,24-25,27H2,1-2H3,(H,45,48)(H,44,46,49)/t36-/m1/s1.
What are the key properties of N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?
N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide has a molecular weight of 666.79 g/mol, XLogP of 9.55, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide is sourced from PubChem (CID 157208298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).