methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate

C25H21ClF3N3O4 — CID 175054306

About methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate

methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate (PubChem CID 175054306) has the molecular formula C25H21ClF3N3O4 and a molecular weight of 519.91 g/mol. Its IUPAC name is methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate
• PubChem CID: 175054306
• Molecular Formula: C25H21ClF3N3O4
• Molecular Weight: 519.91 g/mol
• Exact Mass: 519.12
• IUPAC Name: methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(CNC(=O)NC2=CC(C#N)=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1
• InChI: InChI=1S/C25H21ClF3N3O4/c1-35-21(33)11-16-7-9-17(10-8-16)15-31-23(34)32-20-12-19(14-30)22(18-5-3-2-4-6-18)24(26,13-20)36-25(27,28)29/h2-10,12H,11,13,15H2,1H3,(H2,31,32,34)
• InChIKey: XEULBZRTZWWCRS-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.91
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate (CID 175054306) is methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate is COC(=O)Cc1ccc(CNC(=O)NC2=CC(C#N)=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1.

What is the InChIKey of methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate?

The InChIKey is XEULBZRTZWWCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O4/c1-35-21(33)11-16-7-9-17(10-8-16)15-31-23(34)32-20-12-19(14-30)22(18-5-3-2-4-6-18)24(26,13-20)36-25(27,28)29/h2-10,12H,11,13,15H2,1H3,(H2,31,32,34).

What are the key properties of methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate?

methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate has a molecular weight of 519.91 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate is sourced from PubChem (CID 175054306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).