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

C38H31F3N4O5S — CID 10233859

IUPACethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
SMILESCCS(=O)(=O)O.O=C(NC(c1ccccc1)c1ccccn1)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C36H25F3N4O2.C2H6O3S/c37-36(38,39)27-16-13-23(14-17-27)29-10-4-5-11-30(29)35(45)42-28-18-15-25-20-26(22-41-32(25)21-28)34(44)43-33(24-8-2-1-3-9-24)31-12-6-7-19-40-31;1-2-6(3,4)5/h1-22,33H,(H,42,45)(H,43,44);2H2,1H3,(H,3,4,5)
InChIKeyLDXUYANORXECQU-UHFFFAOYSA-N
MW712.75 g/mol
LogP7.98
Rot. Bonds8

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

ethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide (PubChem CID 10233859) has the molecular formula C38H31F3N4O5S and a molecular weight of 712.75 g/mol. Its IUPAC name is ethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide.

Molecular Properties

Compound Nameethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
PubChem CID10233859
Molecular FormulaC38H31F3N4O5S
Molecular Weight712.75 g/mol
Exact Mass712.20
IUPAC Nameethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide
SMILESCCS(=O)(=O)O.O=C(NC(c1ccccc1)c1ccccn1)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C36H25F3N4O2.C2H6O3S/c37-36(38,39)27-16-13-23(14-17-27)29-10-4-5-11-30(29)35(45)42-28-18-15-25-20-26(22-41-32(25)21-28)34(44)43-33(24-8-2-1-3-9-24)31-12-6-7-19-40-31;1-2-6(3,4)5/h1-22,33H,(H,42,45)(H,43,44);2H2,1H3,(H,3,4,5)
InChIKeyLDXUYANORXECQU-UHFFFAOYSA-N
XLogP7.98
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.75
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
The IUPAC name of ethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide (CID 10233859) is ethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide.
What is the SMILES notation for ethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
The canonical SMILES for ethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide is CCS(=O)(=O)O.O=C(NC(c1ccccc1)c1ccccn1)c1cnc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of ethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
The InChIKey is LDXUYANORXECQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F3N4O2.C2H6O3S/c37-36(38,39)27-16-13-23(14-17-27)29-10-4-5-11-30(29)35(45)42-28-18-15-25-20-26(22-41-32(25)21-28)34(44)43-33(24-8-2-1-3-9-24)31-12-6-7-19-40-31;1-2-6(3,4)5/h1-22,33H,(H,42,45)(H,43,44);2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide?
ethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide has a molecular weight of 712.75 g/mol, XLogP of 7.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;N-[phenyl(pyridin-2-yl)methyl]-7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxamide is sourced from PubChem (CID 10233859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).