N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

C26H22F3N3O4S — CID 2334543

IUPACN-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIInChI=1S/C26H22F3N3O4S/c1-3-30-22-13-12-18(37(34,35)26(27,28)29)14-24(22)32-25(33)20-15-23(16-8-10-17(36-2)11-9-16)31-21-7-5-4-6-19(20)21/h4-15,30H,3H2,1-2H3,(H,32,33)
InChIKeyQIKJROVPDYAAJW-UHFFFAOYSA-N
MW529.54 g/mol
LogP5.89
Rot. Bonds7

About N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 2334543) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
PubChem CID2334543
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC NameN-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIInChI=1S/C26H22F3N3O4S/c1-3-30-22-13-12-18(37(34,35)26(27,28)29)14-24(22)32-25(33)20-15-23(16-8-10-17(36-2)11-9-16)31-21-7-5-4-6-19(20)21/h4-15,30H,3H2,1-2H3,(H,32,33)
InChIKeyQIKJROVPDYAAJW-UHFFFAOYSA-N
XLogP5.89
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dibromophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4056955
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxamide
CID 4171071
2-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]quinoline-4-carboxamide
CID 3672707
N-(4-methoxyphenyl)-2-phenylquinoline-4-carboxamide
CID 1035332
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4622213
2-(4-ethylphenyl)-N-(4-methoxy-2-nitrophenyl)quinoline-4-carboxamide
CID 4216201
2-(4-methoxyphenyl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 2930757
N-[2-(ethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 9224382
2-(4-methoxyphenyl)-N-[3-(propanoylamino)phenyl]quinoline-4-carboxamide
CID 46578599
2-(4-methoxyphenyl)-N-[4-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]butyl]quinoline-4-carboxamide
CID 3631336
N-(5-acetamido-2-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 55552057
N-(9,10-dioxoanthracen-1-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 3635002

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (CID 2334543) is N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12.
What is the InChIKey of N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is QIKJROVPDYAAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c1-3-30-22-13-12-18(37(34,35)26(27,28)29)14-24(22)32-25(33)20-15-23(16-8-10-17(36-2)11-9-16)31-21-7-5-4-6-19(20)21/h4-15,30H,3H2,1-2H3,(H,32,33).
What are the key properties of N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 529.54 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 2334543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).