methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

About methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126334052) has the molecular formula C23H17BrF3N3O4S and a molecular weight of 568.37 g/mol. Its IUPAC name is methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126334052
Molecular Formula	C23H17BrF3N3O4S
Molecular Weight	568.37 g/mol
Exact Mass	567.01
IUPAC Name	methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2cccc(C(F)(F)F)c2)=C(C#N)[C@@H]1c1cccc(Br)c1
InChI	InChI=1S/C23H17BrF3N3O4S/c1-34-22(33)19-18(12-4-2-6-14(24)8-12)16(10-28)21(30-20(19)32)35-11-17(31)29-15-7-3-5-13(9-15)23(25,26)27/h2-9,18-19H,11H2,1H3,(H,29,31)(H,30,32)/t18-,19+/m0/s1
InChIKey	XWHNLODFVVCNHS-RBUKOAKNSA-N
XLogP	4.58
TPSA	108.29 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.37
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126334052) is methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2cccc(C(F)(F)F)c2)=C(C#N)[C@@H]1c1cccc(Br)c1.

What is the InChIKey of methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is XWHNLODFVVCNHS-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H17BrF3N3O4S/c1-34-22(33)19-18(12-4-2-6-14(24)8-12)16(10-28)21(30-20(19)32)35-11-17(31)29-15-7-3-5-13(9-15)23(25,26)27/h2-9,18-19H,11H2,1H3,(H,29,31)(H,30,32)/t18-,19+/m0/s1.

What are the key properties of methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?

methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 568.37 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4S)-4-(3-bromophenyl)-5-cyano-2-oxo-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126334052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).