4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

C26H28F3N5O3S — CID 124555180

About 4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 124555180) has the molecular formula C26H28F3N5O3S and a molecular weight of 547.60 g/mol. Its IUPAC name is 4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 124555180
• Molecular Formula: C26H28F3N5O3S
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.19
• IUPAC Name: 4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C
• InChI: InChI=1S/C26H28F3N5O3S/c1-5-13-34-23(22(16(2)3)31-24(36)17-9-11-20(37-4)12-10-17)32-33-25(34)38-15-21(35)30-19-8-6-7-18(14-19)26(27,28)29/h5-12,14,16,22H,1,13,15H2,2-4H3,(H,30,35)(H,31,36)/t22-/m1/s1
• InChIKey: OFCHZEIANHRPDE-JOCHJYFZSA-N
• XLogP: 5.35
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 124555180) is 4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The canonical SMILES for 4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C.

What is the InChIKey of 4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The InChIKey is OFCHZEIANHRPDE-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28F3N5O3S/c1-5-13-34-23(22(16(2)3)31-24(36)17-9-11-20(37-4)12-10-17)32-33-25(34)38-15-21(35)30-19-8-6-7-18(14-19)26(27,28)29/h5-12,14,16,22H,1,13,15H2,2-4H3,(H,30,35)(H,31,36)/t22-/m1/s1.

What are the key properties of 4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 547.60 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 124555180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).