methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate

C36H35ClF3N3O6 — CID 143216292

About methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate

methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate (PubChem CID 143216292) has the molecular formula C36H35ClF3N3O6 and a molecular weight of 698.14 g/mol. Its IUPAC name is methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate.

Molecular Properties

• Compound Name: methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate
• PubChem CID: 143216292
• Molecular Formula: C36H35ClF3N3O6
• Molecular Weight: 698.14 g/mol
• Exact Mass: 697.22
• IUPAC Name: methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate
• SMILES: COC(=O)c1cc(C)c(OC(=O)CCCc2ccc(NC(O)c3ccc(C)nc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)c(Cl)c1
• InChI: InChI=1S/C36H35ClF3N3O6/c1-20-17-24(35(47)48-5)19-28(37)32(20)49-30(44)8-6-7-22-10-16-29(27(18-22)34(46)43(3)4)42-33(45)26-15-9-21(2)41-31(26)23-11-13-25(14-12-23)36(38,39)40/h9-19,33,42,45H,6-8H2,1-5H3
• InChIKey: CESUZYZBJUWHDX-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.14
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate?

The IUPAC name of methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate (CID 143216292) is methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate.

What is the SMILES notation for methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate?

The canonical SMILES for methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate is COC(=O)c1cc(C)c(OC(=O)CCCc2ccc(NC(O)c3ccc(C)nc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)c(Cl)c1.

What is the InChIKey of methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate?

The InChIKey is CESUZYZBJUWHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClF3N3O6/c1-20-17-24(35(47)48-5)19-28(37)32(20)49-30(44)8-6-7-22-10-16-29(27(18-22)34(46)43(3)4)42-33(45)26-15-9-21(2)41-31(26)23-11-13-25(14-12-23)36(38,39)40/h9-19,33,42,45H,6-8H2,1-5H3.

What are the key properties of methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate?

methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate has a molecular weight of 698.14 g/mol, XLogP of 7.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-chloro-4-[4-[3-(dimethylcarbamoyl)-4-[[hydroxy-[6-methyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]phenyl]butanoyloxy]-5-methylbenzoate is sourced from PubChem (CID 143216292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).