methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate

C32H37F3N4O3 — CID 118290267

About methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate

methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate (PubChem CID 118290267) has the molecular formula C32H37F3N4O3 and a molecular weight of 582.67 g/mol. Its IUPAC name is methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
• PubChem CID: 118290267
• Molecular Formula: C32H37F3N4O3
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.28
• IUPAC Name: methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
• SMILES: COC(=O)CCN1CCC(Cc2cccc(-c3cnn(C)c3)c2)(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CC1
• InChI: InChI=1S/C32H37F3N4O3/c1-37-21-26(20-36-37)25-10-6-7-23(17-25)19-31(12-15-38(16-13-31)14-11-29(40)42-2)22-39(30(41)32(33,34)35)28-18-27(28)24-8-4-3-5-9-24/h3-10,17,20-21,27-28H,11-16,18-19,22H2,1-2H3/t27-,28+/m0/s1
• InChIKey: SIFCRVPXKHIXJP-WUFINQPMSA-N
• XLogP: 5.22
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate?

The IUPAC name of methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate (CID 118290267) is methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate.

What is the SMILES notation for methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate?

The canonical SMILES for methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate is COC(=O)CCN1CCC(Cc2cccc(-c3cnn(C)c3)c2)(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CC1.

What is the InChIKey of methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate?

The InChIKey is SIFCRVPXKHIXJP-WUFINQPMSA-N. The full InChI is InChI=1S/C32H37F3N4O3/c1-37-21-26(20-36-37)25-10-6-7-23(17-25)19-31(12-15-38(16-13-31)14-11-29(40)42-2)22-39(30(41)32(33,34)35)28-18-27(28)24-8-4-3-5-9-24/h3-10,17,20-21,27-28H,11-16,18-19,22H2,1-2H3/t27-,28+/m0/s1.

What are the key properties of methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate?

methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate has a molecular weight of 582.67 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 118290267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).