bis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine

C24H23F9N6O6S — CID 175909623

IUPACbis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine
SMILESNC(N)=NCCNCc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21F3N6O2S.2C2HF3O2/c21-20(22,23)14-5-8-16(9-6-14)32(30,31)29-17-3-1-2-13-4-7-15(28-18(13)17)12-26-10-11-27-19(24)25;2*3-2(4,5)1(6)7/h1-9,26,29H,10-12H2,(H4,24,25,27);2*(H,6,7)
InChIKeyYBJMZMUBYANJCS-UHFFFAOYSA-N
MW694.53 g/mol
LogP3.68
Rot. Bonds8

About bis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine

bis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine (PubChem CID 175909623) has the molecular formula C24H23F9N6O6S and a molecular weight of 694.53 g/mol. Its IUPAC name is bis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine.

Molecular Properties

Compound Namebis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine
PubChem CID175909623
Molecular FormulaC24H23F9N6O6S
Molecular Weight694.53 g/mol
Exact Mass694.13
IUPAC Namebis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine
SMILESNC(N)=NCCNCc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21F3N6O2S.2C2HF3O2/c21-20(22,23)14-5-8-16(9-6-14)32(30,31)29-17-3-1-2-13-4-7-15(28-18(13)17)12-26-10-11-27-19(24)25;2*3-2(4,5)1(6)7/h1-9,26,29H,10-12H2,(H4,24,25,27);2*(H,6,7)
InChIKeyYBJMZMUBYANJCS-UHFFFAOYSA-N
XLogP3.68
TPSA210.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.53
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine?
The IUPAC name of bis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine (CID 175909623) is bis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine.
What is the SMILES notation for bis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine?
The canonical SMILES for bis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine is NC(N)=NCCNCc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine?
The InChIKey is YBJMZMUBYANJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2S.2C2HF3O2/c21-20(22,23)14-5-8-16(9-6-14)32(30,31)29-17-3-1-2-13-4-7-15(28-18(13)17)12-26-10-11-27-19(24)25;2*3-2(4,5)1(6)7/h1-9,26,29H,10-12H2,(H4,24,25,27);2*(H,6,7).
What are the key properties of bis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine?
bis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine has a molecular weight of 694.53 g/mol, XLogP of 3.68, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroacetic acid);2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine is sourced from PubChem (CID 175909623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).