methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carboxylate

C27H27F3N4O4 — CID 58379301

About methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carboxylate

methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carboxylate (PubChem CID 58379301) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carboxylate
• PubChem CID: 58379301
• Molecular Formula: C27H27F3N4O4
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.20
• IUPAC Name: methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(-c2ccccc2OC)nc1N1CCCC(Cc2ccc(C(=O)C(F)(F)F)c(N)n2)C1
• InChI: InChI=1S/C27H27F3N4O4/c1-37-22-8-4-3-7-18(22)21-12-11-20(26(36)38-2)25(33-21)34-13-5-6-16(15-34)14-17-9-10-19(24(31)32-17)23(35)27(28,29)30/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H2,31,32)
• InChIKey: JYNJUUGLPHVVTD-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 107.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carboxylate?

The IUPAC name of methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carboxylate (CID 58379301) is methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carboxylate?

The canonical SMILES for methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carboxylate is COC(=O)c1ccc(-c2ccccc2OC)nc1N1CCCC(Cc2ccc(C(=O)C(F)(F)F)c(N)n2)C1.

What is the InChIKey of methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carboxylate?

The InChIKey is JYNJUUGLPHVVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-37-22-8-4-3-7-18(22)21-12-11-20(26(36)38-2)25(33-21)34-13-5-6-16(15-34)14-17-9-10-19(24(31)32-17)23(35)27(28,29)30/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H2,31,32).

What are the key properties of methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carboxylate?

methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carboxylate has a molecular weight of 528.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]methyl]piperidin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carboxylate is sourced from PubChem (CID 58379301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).