3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide

C34H42F3N3O2S — CID 142954847

About 3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide

3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide (PubChem CID 142954847) has the molecular formula C34H42F3N3O2S and a molecular weight of 613.79 g/mol. Its IUPAC name is 3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide
• PubChem CID: 142954847
• Molecular Formula: C34H42F3N3O2S
• Molecular Weight: 613.79 g/mol
• Exact Mass: 613.29
• IUPAC Name: 3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide
• SMILES: C=S(CC)Nc1cc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)cc(/C(=C\C)CC)c1C
• InChI: InChI=1S/C34H42F3N3O2S/c1-6-26(7-2)29-19-27(20-30(23(29)4)40-43(5)8-3)33(42)39-31(18-24-13-10-9-11-14-24)32(41)22-38-21-25-15-12-16-28(17-25)34(35,36)37/h6,9-17,19-20,31-32,38,40-41H,5,7-8,18,21-22H2,1-4H3,(H,39,42)/b26-6-
• InChIKey: BPTUOITWJHBDLT-RROVHIOVSA-N
• XLogP: 7.37
• TPSA: 73.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.79
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide?

The IUPAC name of 3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide (CID 142954847) is 3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide.

What is the SMILES notation for 3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide?

The canonical SMILES for 3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide is C=S(CC)Nc1cc(C(=O)NC(Cc2ccccc2)C(O)CNCc2cccc(C(F)(F)F)c2)cc(/C(=C\C)CC)c1C.

What is the InChIKey of 3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide?

The InChIKey is BPTUOITWJHBDLT-RROVHIOVSA-N. The full InChI is InChI=1S/C34H42F3N3O2S/c1-6-26(7-2)29-19-27(20-30(23(29)4)40-43(5)8-3)33(42)39-31(18-24-13-10-9-11-14-24)32(41)22-38-21-25-15-12-16-28(17-25)34(35,36)37/h6,9-17,19-20,31-32,38,40-41H,5,7-8,18,21-22H2,1-4H3,(H,39,42)/b26-6-.

What are the key properties of 3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide?

3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide has a molecular weight of 613.79 g/mol, XLogP of 7.37, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[ethyl(methylidene)-λ4-sulfanyl]amino]-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-5-[(Z)-pent-2-en-3-yl]benzamide is sourced from PubChem (CID 142954847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).