N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

About N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19310205) has the molecular formula C32H25F4N3O3S and a molecular weight of 607.63 g/mol. Its IUPAC name is N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID	19310205
Molecular Formula	C32H25F4N3O3S
Molecular Weight	607.63 g/mol
Exact Mass	607.16
IUPAC Name	N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILES	CC(Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChI	InChI=1S/C32H25F4N3O3S/c1-20(29(40)37-24-13-7-12-23(18-24)32(34,35)36)43-26-15-8-14-25(19-26)38-31(42)28(17-22-11-5-6-16-27(22)33)39-30(41)21-9-3-2-4-10-21/h2-20H,1H3,(H,37,40)(H,38,42)(H,39,41)/b28-17-
InChIKey	GYRVQPMSOAJTIG-QRQIAZFYSA-N
XLogP	7.37
TPSA	87.30 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	7.37
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)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19310205) is N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is GYRVQPMSOAJTIG-QRQIAZFYSA-N. The full InChI is InChI=1S/C32H25F4N3O3S/c1-20(29(40)37-24-13-7-12-23(18-24)32(34,35)36)43-26-15-8-14-25(19-26)38-31(42)28(17-22-11-5-6-16-27(22)33)39-30(41)21-9-3-2-4-10-21/h2-20H,1H3,(H,37,40)(H,38,42)(H,39,41)/b28-17-.

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

N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 607.63 g/mol, XLogP of 7.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).