N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C37H27ClF3N3O3S — CID 19304975

About N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19304975) has the molecular formula C37H27ClF3N3O3S and a molecular weight of 686.16 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19304975
• Molecular Formula: C37H27ClF3N3O3S
• Molecular Weight: 686.16 g/mol
• Exact Mass: 685.14
• IUPAC Name: N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H27ClF3N3O3S/c38-30-20-19-27(37(39,40)41)22-31(30)43-36(47)33(25-13-6-2-7-14-25)48-29-18-10-17-28(23-29)42-35(46)32(21-24-11-4-1-5-12-24)44-34(45)26-15-8-3-9-16-26/h1-23,33H,(H,42,46)(H,43,47)(H,44,45)/b32-21-
• InChIKey: XMLNVXZCMRVNGT-QXPFVDMISA-N
• XLogP: 9.24
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.16
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19304975) is N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)c1)/C(=C/c1ccccc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is XMLNVXZCMRVNGT-QXPFVDMISA-N. The full InChI is InChI=1S/C37H27ClF3N3O3S/c38-30-20-19-27(37(39,40)41)22-31(30)43-36(47)33(25-13-6-2-7-14-25)48-29-18-10-17-28(23-29)42-35(46)32(21-24-11-4-1-5-12-24)44-34(45)26-15-8-3-9-16-26/h1-23,33H,(H,42,46)(H,43,47)(H,44,45)/b32-21-.

What are the key properties of N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 686.16 g/mol, XLogP of 9.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).