methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate

C29H30ClF3N2O7 — CID 126650886

About methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate

methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate (PubChem CID 126650886) has the molecular formula C29H30ClF3N2O7 and a molecular weight of 611.01 g/mol. Its IUPAC name is methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate
• PubChem CID: 126650886
• Molecular Formula: C29H30ClF3N2O7
• Molecular Weight: 611.01 g/mol
• Exact Mass: 610.17
• IUPAC Name: methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)C(CCOC(C)C)c2c(-c3cc(Cl)ccc3OCC(F)(F)F)c(OC)c[nH]c2=O)cc1
• InChI: InChI=1S/C29H30ClF3N2O7/c1-16(2)41-12-11-20(26(36)35-19-8-5-17(6-9-19)28(38)40-4)25-24(23(39-3)14-34-27(25)37)21-13-18(30)7-10-22(21)42-15-29(31,32)33/h5-10,13-14,16,20H,11-12,15H2,1-4H3,(H,34,37)(H,35,36)
• InChIKey: HCYCQQREKZDRGK-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 115.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.01
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate (CID 126650886) is methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(CCOC(C)C)c2c(-c3cc(Cl)ccc3OCC(F)(F)F)c(OC)c[nH]c2=O)cc1.

What is the InChIKey of methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate?

The InChIKey is HCYCQQREKZDRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N2O7/c1-16(2)41-12-11-20(26(36)35-19-8-5-17(6-9-19)28(38)40-4)25-24(23(39-3)14-34-27(25)37)21-13-18(30)7-10-22(21)42-15-29(31,32)33/h5-10,13-14,16,20H,11-12,15H2,1-4H3,(H,34,37)(H,35,36).

What are the key properties of methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate?

methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate has a molecular weight of 611.01 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-4-propan-2-yloxybutanoyl]amino]benzoate is sourced from PubChem (CID 126650886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).