4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide

C34H30F7N3O4S2 — CID 168943553

About 4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide

4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide (PubChem CID 168943553) has the molecular formula C34H30F7N3O4S2 and a molecular weight of 741.75 g/mol. Its IUPAC name is 4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide
• PubChem CID: 168943553
• Molecular Formula: C34H30F7N3O4S2
• Molecular Weight: 741.75 g/mol
• Exact Mass: 741.16
• IUPAC Name: 4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide
• SMILES: CNc1ccc(F)c(C(F)(F)F)c1.COc1ccc(C2CC2C(=O)N2CC(SC)C2)cc1C(=O)Nc1c(C=O)sc2cc(C(F)(F)F)ccc12
• InChI: InChI=1S/C26H23F3N2O4S2.C8H7F4N/c1-35-20-6-3-13(17-9-18(17)25(34)31-10-15(11-31)36-2)7-19(20)24(33)30-23-16-5-4-14(26(27,28)29)8-21(16)37-22(23)12-32;1-13-5-2-3-7(9)6(4-5)8(10,11)12/h3-8,12,15,17-18H,9-11H2,1-2H3,(H,30,33);2-4,13H,1H3
• InChIKey: ZMUMZDJEADPIKZ-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.75
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide?

The IUPAC name of 4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide (CID 168943553) is 4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide.

What is the SMILES notation for 4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide?

The canonical SMILES for 4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide is CNc1ccc(F)c(C(F)(F)F)c1.COc1ccc(C2CC2C(=O)N2CC(SC)C2)cc1C(=O)Nc1c(C=O)sc2cc(C(F)(F)F)ccc12.

What is the InChIKey of 4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide?

The InChIKey is ZMUMZDJEADPIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4S2.C8H7F4N/c1-35-20-6-3-13(17-9-18(17)25(34)31-10-15(11-31)36-2)7-19(20)24(33)30-23-16-5-4-14(26(27,28)29)8-21(16)37-22(23)12-32;1-13-5-2-3-7(9)6(4-5)8(10,11)12/h3-8,12,15,17-18H,9-11H2,1-2H3,(H,30,33);2-4,13H,1H3.

What are the key properties of 4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide?

4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide has a molecular weight of 741.75 g/mol, XLogP of 8.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide is sourced from PubChem (CID 168943553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).