methyl 4-[(2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]propyl]imidazole-1-carboxylate

C37H32F3N5O5 — CID 91147779

About methyl 4-[(2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]propyl]imidazole-1-carboxylate

methyl 4-[(2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]propyl]imidazole-1-carboxylate (PubChem CID 91147779) has the molecular formula C37H32F3N5O5 and a molecular weight of 683.69 g/mol. Its IUPAC name is methyl 4-[(2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]propyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]propyl]imidazole-1-carboxylate
• PubChem CID: 91147779
• Molecular Formula: C37H32F3N5O5
• Molecular Weight: 683.69 g/mol
• Exact Mass: 683.24
• IUPAC Name: methyl 4-[(2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]propyl]imidazole-1-carboxylate
• SMILES: COC(=O)n1cnc(C[C@@H](C)NC(=O)c2cccc(Oc3ccc(-c4cc(C(F)(F)F)c(C#N)c(=O)n4Cc4ccc(C)cc4C)cc3)c2)c1
• InChI: InChI=1S/C37H32F3N5O5/c1-22-8-9-27(23(2)14-22)19-45-33(17-32(37(38,39)40)31(18-41)35(45)47)25-10-12-29(13-11-25)50-30-7-5-6-26(16-30)34(46)43-24(3)15-28-20-44(21-42-28)36(48)49-4/h5-14,16-17,20-21,24H,15,19H2,1-4H3,(H,43,46)/t24-/m1/s1
• InChIKey: QEIHYFLETKDNIO-XMMPIXPASA-N
• XLogP: 7.04
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.69
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]propyl]imidazole-1-carboxylate?

The IUPAC name of methyl 4-[(2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]propyl]imidazole-1-carboxylate (CID 91147779) is methyl 4-[(2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]propyl]imidazole-1-carboxylate.

What is the SMILES notation for methyl 4-[(2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]propyl]imidazole-1-carboxylate?

The canonical SMILES for methyl 4-[(2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]propyl]imidazole-1-carboxylate is COC(=O)n1cnc(C[C@@H](C)NC(=O)c2cccc(Oc3ccc(-c4cc(C(F)(F)F)c(C#N)c(=O)n4Cc4ccc(C)cc4C)cc3)c2)c1.

What is the InChIKey of methyl 4-[(2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]propyl]imidazole-1-carboxylate?

The InChIKey is QEIHYFLETKDNIO-XMMPIXPASA-N. The full InChI is InChI=1S/C37H32F3N5O5/c1-22-8-9-27(23(2)14-22)19-45-33(17-32(37(38,39)40)31(18-41)35(45)47)25-10-12-29(13-11-25)50-30-7-5-6-26(16-30)34(46)43-24(3)15-28-20-44(21-42-28)36(48)49-4/h5-14,16-17,20-21,24H,15,19H2,1-4H3,(H,43,46)/t24-/m1/s1.

What are the key properties of methyl 4-[(2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]propyl]imidazole-1-carboxylate?

methyl 4-[(2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]propyl]imidazole-1-carboxylate has a molecular weight of 683.69 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]propyl]imidazole-1-carboxylate is sourced from PubChem (CID 91147779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).