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

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

methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126318869) has the molecular formula C25H20Cl2F3N3O5S and a molecular weight of 602.42 g/mol. Its IUPAC name is methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-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 (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126318869
Molecular Formula	C25H20Cl2F3N3O5S
Molecular Weight	602.42 g/mol
Exact Mass	601.05
IUPAC Name	methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)NC(=O)[C@@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C25H20Cl2F3N3O5S/c1-3-38-18-7-4-12(8-17(18)27)20-14(10-31)23(33-22(35)21(20)24(36)37-2)39-11-19(34)32-13-5-6-16(26)15(9-13)25(28,29)30/h4-9,20-21H,3,11H2,1-2H3,(H,32,34)(H,33,35)/t20-,21+/m0/s1
InChIKey	HEYKUWPOCSRGTR-LEWJYISDSA-N
XLogP	5.52
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.42
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-chloro-4-ethoxyphenyl)-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 (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126318869) is methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-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 (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-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 (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-6-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)NC(=O)[C@@H]2C(=O)OC)cc1Cl.

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

The InChIKey is HEYKUWPOCSRGTR-LEWJYISDSA-N. The full InChI is InChI=1S/C25H20Cl2F3N3O5S/c1-3-38-18-7-4-12(8-17(18)27)20-14(10-31)23(33-22(35)21(20)24(36)37-2)39-11-19(34)32-13-5-6-16(26)15(9-13)25(28,29)30/h4-9,20-21H,3,11H2,1-2H3,(H,32,34)(H,33,35)/t20-,21+/m0/s1.

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

methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-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 602.42 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-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 126318869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).