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

C25H33F3N2O4 — CID 118290821

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

methyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 118290821) has the molecular formula C25H33F3N2O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 118290821
• Molecular Formula: C25H33F3N2O4
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.24
• IUPAC Name: methyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
• SMILES: COCC1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(CC2(C(=O)OC)CC2)CC1
• InChI: InChI=1S/C25H33F3N2O4/c1-33-17-23(10-12-29(13-11-23)16-24(8-9-24)22(32)34-2)15-30(21(31)25(26,27)28)20-14-19(20)18-6-4-3-5-7-18/h3-7,19-20H,8-17H2,1-2H3/t19-,20+/m0/s1
• InChIKey: TVAFYFBLVKQHMT-VQTJNVASSA-N
• XLogP: 3.62
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate (CID 118290821) is methyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for methyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate is COCC1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(CC2(C(=O)OC)CC2)CC1.

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

The InChIKey is TVAFYFBLVKQHMT-VQTJNVASSA-N. The full InChI is InChI=1S/C25H33F3N2O4/c1-33-17-23(10-12-29(13-11-23)16-24(8-9-24)22(32)34-2)15-30(21(31)25(26,27)28)20-14-19(20)18-6-4-3-5-7-18/h3-7,19-20H,8-17H2,1-2H3/t19-,20+/m0/s1.

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

methyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118290821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).