N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C33H25F7N4O3S — CID 21386359

About N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 21386359) has the molecular formula C33H25F7N4O3S and a molecular weight of 690.64 g/mol. Its IUPAC name is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 21386359
• Molecular Formula: C33H25F7N4O3S
• Molecular Weight: 690.64 g/mol
• Exact Mass: 690.15
• IUPAC Name: N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)cc2)cc1
• InChI: InChI=1S/C33H25F7N4O3S/c1-44(2)21-12-8-18(9-13-21)16-23(42-31(46)19-6-4-3-5-7-19)32(47)41-20-10-14-22(15-11-20)48-17-24(45)43-30-28(36)26(34)25(33(38,39)40)27(35)29(30)37/h3-16H,17H2,1-2H3,(H,41,47)(H,42,46)(H,43,45)/b23-16-
• InChIKey: OAPUPRMTBGUYIX-KQWNVCNZSA-N
• XLogP: 7.47
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.64
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 21386359) is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)cc2)cc1.

What is the InChIKey of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is OAPUPRMTBGUYIX-KQWNVCNZSA-N. The full InChI is InChI=1S/C33H25F7N4O3S/c1-44(2)21-12-8-18(9-13-21)16-23(42-31(46)19-6-4-3-5-7-19)32(47)41-20-10-14-22(15-11-20)48-17-24(45)43-30-28(36)26(34)25(33(38,39)40)27(35)29(30)37/h3-16H,17H2,1-2H3,(H,41,47)(H,42,46)(H,43,45)/b23-16-.

What are the key properties of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 690.64 g/mol, XLogP of 7.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 21386359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).