6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one

C19H17F4N3OS — CID 172614655

IUPAC6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one
SMILESCCN(Sc1ccc2c(c1)ncc(=O)n2C)[C@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H17F4N3OS/c1-3-26(18(19(21,22)23)12-4-6-13(20)7-5-12)28-14-8-9-16-15(10-14)24-11-17(27)25(16)2/h4-11,18H,3H2,1-2H3/t18-/m1/s1
InChIKeyNJRGFJZZAOKCFP-GOSISDBHSA-N
MW411.42 g/mol
LogP4.71
Rot. Bonds5

About 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one

6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one (PubChem CID 172614655) has the molecular formula C19H17F4N3OS and a molecular weight of 411.42 g/mol. Its IUPAC name is 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one.

Molecular Properties

Compound Name6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one
PubChem CID172614655
Molecular FormulaC19H17F4N3OS
Molecular Weight411.42 g/mol
Exact Mass411.10
IUPAC Name6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one
SMILESCCN(Sc1ccc2c(c1)ncc(=O)n2C)[C@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H17F4N3OS/c1-3-26(18(19(21,22)23)12-4-6-13(20)7-5-12)28-14-8-9-16-15(10-14)24-11-17(27)25(16)2/h4-11,18H,3H2,1-2H3/t18-/m1/s1
InChIKeyNJRGFJZZAOKCFP-GOSISDBHSA-N
XLogP4.71
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one?
The IUPAC name of 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one (CID 172614655) is 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one.
What is the SMILES notation for 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one?
The canonical SMILES for 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one is CCN(Sc1ccc2c(c1)ncc(=O)n2C)[C@H](c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one?
The InChIKey is NJRGFJZZAOKCFP-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17F4N3OS/c1-3-26(18(19(21,22)23)12-4-6-13(20)7-5-12)28-14-8-9-16-15(10-14)24-11-17(27)25(16)2/h4-11,18H,3H2,1-2H3/t18-/m1/s1.
What are the key properties of 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one?
6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one has a molecular weight of 411.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one is sourced from PubChem (CID 172614655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).