methyl 4-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate

C28H33F3N2O4 — CID 118290911

About methyl 4-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 118290911) has the molecular formula C28H33F3N2O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is methyl 4-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate
• PubChem CID: 118290911
• Molecular Formula: C28H33F3N2O4
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.24
• IUPAC Name: methyl 4-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate
• SMILES: COCC1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(Cc2ccc(C(=O)OC)cc2)CC1
• InChI: InChI=1S/C28H33F3N2O4/c1-36-19-27(12-14-32(15-13-27)17-20-8-10-22(11-9-20)25(34)37-2)18-33(26(35)28(29,30)31)24-16-23(24)21-6-4-3-5-7-21/h3-11,23-24H,12-19H2,1-2H3/t23-,24+/m0/s1
• InChIKey: QXNJOLMMRCKDLS-BJKOFHAPSA-N
• XLogP: 4.65
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate (CID 118290911) is methyl 4-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate is COCC1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(Cc2ccc(C(=O)OC)cc2)CC1.

What is the InChIKey of methyl 4-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate?

The InChIKey is QXNJOLMMRCKDLS-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H33F3N2O4/c1-36-19-27(12-14-32(15-13-27)17-20-8-10-22(11-9-20)25(34)37-2)18-33(26(35)28(29,30)31)24-16-23(24)21-6-4-3-5-7-21/h3-11,23-24H,12-19H2,1-2H3/t23-,24+/m0/s1.

What are the key properties of methyl 4-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate?

methyl 4-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 518.58 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 118290911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).