N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

About N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22189301) has the molecular formula C43H31ClF3N3O3S and a molecular weight of 762.25 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
PubChem CID	22189301
Molecular Formula	C43H31ClF3N3O3S
Molecular Weight	762.25 g/mol
Exact Mass	761.17
IUPAC Name	N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
SMILES	O=C(Nc1ccc(SC(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)cc1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
InChI	InChI=1S/C43H31ClF3N3O3S/c44-33-20-25-37(36(27-33)43(45,46)47)49-42(53)39(31-12-6-2-7-13-31)54-35-23-21-34(22-24-35)48-41(52)38(50-40(51)32-14-8-3-9-15-32)26-28-16-18-30(19-17-28)29-10-4-1-5-11-29/h1-27,39H,(H,48,52)(H,49,53)(H,50,51)/b38-26-
InChIKey	FFWHGQUKMWLUQB-HBAMXUDRSA-N
XLogP	10.91
TPSA	87.30 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.25
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 22189301) is N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)cc1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is FFWHGQUKMWLUQB-HBAMXUDRSA-N. The full InChI is InChI=1S/C43H31ClF3N3O3S/c44-33-20-25-37(36(27-33)43(45,46)47)49-42(53)39(31-12-6-2-7-13-31)54-35-23-21-34(22-24-35)48-41(52)38(50-40(51)32-14-8-3-9-15-32)26-28-16-18-30(19-17-28)29-10-4-1-5-11-29/h1-27,39H,(H,48,52)(H,49,53)(H,50,51)/b38-26-.

What are the key properties of N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 762.25 g/mol, XLogP of 10.91, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).