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

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

methyl (3S,4S)-4-(3-bromophenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126330042) has the molecular formula C23H16BrClF3N3O4S and a molecular weight of 602.82 g/mol. Its IUPAC name is methyl (3S,4S)-4-(3-bromophenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4S)-4-(3-bromophenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126330042
Molecular Formula	C23H16BrClF3N3O4S
Molecular Weight	602.82 g/mol
Exact Mass	600.97
IUPAC Name	methyl (3S,4S)-4-(3-bromophenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)=C(C#N)[C@@H]1c1cccc(Br)c1
InChI	InChI=1S/C23H16BrClF3N3O4S/c1-35-22(34)19-18(11-3-2-4-12(24)7-11)14(9-29)21(31-20(19)33)36-10-17(32)30-13-5-6-16(25)15(8-13)23(26,27)28/h2-8,18-19H,10H2,1H3,(H,30,32)(H,31,33)/t18-,19-/m0/s1
InChIKey	QBKOITDFMJBDFB-OALUTQOASA-N
XLogP	5.23
TPSA	108.29 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	5.23
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 (3S,4S)-4-(3-bromophenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4S)-4-(3-bromophenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126330042) is methyl (3S,4S)-4-(3-bromophenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4S)-4-(3-bromophenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)=C(C#N)[C@@H]1c1cccc(Br)c1.

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

The InChIKey is QBKOITDFMJBDFB-OALUTQOASA-N. The full InChI is InChI=1S/C23H16BrClF3N3O4S/c1-35-22(34)19-18(11-3-2-4-12(24)7-11)14(9-29)21(31-20(19)33)36-10-17(32)30-13-5-6-16(25)15(8-13)23(26,27)28/h2-8,18-19H,10H2,1H3,(H,30,32)(H,31,33)/t18-,19-/m0/s1.

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

methyl (3S,4S)-4-(3-bromophenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 602.82 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-4-(3-bromophenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126330042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).