N-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid

C30H30F3N3O5S — CID 10210845

IUPACN-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid
SMILESCCCCNC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.CCS(=O)(=O)O
InChIInChI=1S/C28H24F3N3O2.C2H6O3S/c1-2-3-14-32-26(35)20-15-19-10-13-22(16-25(19)33-17-20)34-27(36)24-7-5-4-6-23(24)18-8-11-21(12-9-18)28(29,30)31;1-2-6(3,4)5/h4-13,15-17H,2-3,14H2,1H3,(H,32,35)(H,34,36);2H2,1H3,(H,3,4,5)
InChIKeyZYWLHRNNJWKADE-UHFFFAOYSA-N
MW601.65 g/mol
LogP6.60
Rot. Bonds8

About N-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid

N-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid (PubChem CID 10210845) has the molecular formula C30H30F3N3O5S and a molecular weight of 601.65 g/mol. Its IUPAC name is N-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid.

Molecular Properties

Compound NameN-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid
PubChem CID10210845
Molecular FormulaC30H30F3N3O5S
Molecular Weight601.65 g/mol
Exact Mass601.19
IUPAC NameN-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid
SMILESCCCCNC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.CCS(=O)(=O)O
InChIInChI=1S/C28H24F3N3O2.C2H6O3S/c1-2-3-14-32-26(35)20-15-19-10-13-22(16-25(19)33-17-20)34-27(36)24-7-5-4-6-23(24)18-8-11-21(12-9-18)28(29,30)31;1-2-6(3,4)5/h4-13,15-17H,2-3,14H2,1H3,(H,32,35)(H,34,36);2H2,1H3,(H,3,4,5)
InChIKeyZYWLHRNNJWKADE-UHFFFAOYSA-N
XLogP6.60
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid?
The IUPAC name of N-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid (CID 10210845) is N-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid.
What is the SMILES notation for N-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid?
The canonical SMILES for N-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid is CCCCNC(=O)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.CCS(=O)(=O)O.
What is the InChIKey of N-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid?
The InChIKey is ZYWLHRNNJWKADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O2.C2H6O3S/c1-2-3-14-32-26(35)20-15-19-10-13-22(16-25(19)33-17-20)34-27(36)24-7-5-4-6-23(24)18-8-11-21(12-9-18)28(29,30)31;1-2-6(3,4)5/h4-13,15-17H,2-3,14H2,1H3,(H,32,35)(H,34,36);2H2,1H3,(H,3,4,5).
What are the key properties of N-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid?
N-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid has a molecular weight of 601.65 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide;ethanesulfonic acid is sourced from PubChem (CID 10210845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).