methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate

C20H23F3N4O4 — CID 29134547

About methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate (PubChem CID 29134547) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate
• PubChem CID: 29134547
• Molecular Formula: C20H23F3N4O4
• Molecular Weight: 440.42 g/mol
• Exact Mass: 440.17
• IUPAC Name: methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate
• SMILES: COC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccccc1OC(F)(F)F)C(C)C
• InChI: InChI=1S/C20H23F3N4O4/c1-11(2)15(18(28)30-3)26-19(29)27-9-8-13-16(25-10-24-13)17(27)12-6-4-5-7-14(12)31-20(21,22)23/h4-7,10-11,15,17H,8-9H2,1-3H3,(H,24,25)(H,26,29)/t15-,17+/m0/s1
• InChIKey: OEKRBJQOIOQWFN-DOTOQJQBSA-N
• XLogP: 3.16
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.42
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate?

The IUPAC name of methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate (CID 29134547) is methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate.

What is the SMILES notation for methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate?

The canonical SMILES for methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate is COC(=O)[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccccc1OC(F)(F)F)C(C)C.

What is the InChIKey of methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate?

The InChIKey is OEKRBJQOIOQWFN-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H23F3N4O4/c1-11(2)15(18(28)30-3)26-19(29)27-9-8-13-16(25-10-24-13)17(27)12-6-4-5-7-14(12)31-20(21,22)23/h4-7,10-11,15,17H,8-9H2,1-3H3,(H,24,25)(H,26,29)/t15-,17+/m0/s1.

What are the key properties of methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate?

methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate has a molecular weight of 440.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-methyl-2-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanoate is sourced from PubChem (CID 29134547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).