N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide

C23H22F3N3O2S — CID 15945128

IUPACN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide
SMILESCc1cc(C)c2nc(SC(C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)cc(C)c2c1
InChIInChI=1S/C23H22F3N3O2S/c1-11-7-13(3)22-15(8-11)12(2)9-19(29-22)32-14(4)23(31)27-10-18(30)28-17-6-5-16(24)20(25)21(17)26/h5-9,14H,10H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyXGXICIRLDSZXJY-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.81
Rot. Bonds6

About N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide

N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide (PubChem CID 15945128) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide
PubChem CID15945128
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC NameN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide
SMILESCc1cc(C)c2nc(SC(C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)cc(C)c2c1
InChIInChI=1S/C23H22F3N3O2S/c1-11-7-13(3)22-15(8-11)12(2)9-19(29-22)32-14(4)23(31)27-10-18(30)28-17-6-5-16(24)20(25)21(17)26/h5-9,14H,10H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyXGXICIRLDSZXJY-UHFFFAOYSA-N
XLogP4.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide?
The IUPAC name of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide (CID 15945128) is N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide is Cc1cc(C)c2nc(SC(C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)cc(C)c2c1.
What is the InChIKey of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide?
The InChIKey is XGXICIRLDSZXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c1-11-7-13(3)22-15(8-11)12(2)9-19(29-22)32-14(4)23(31)27-10-18(30)28-17-6-5-16(24)20(25)21(17)26/h5-9,14H,10H2,1-4H3,(H,27,31)(H,28,30).
What are the key properties of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide?
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide has a molecular weight of 461.51 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 15945128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).