methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate

C30H33F3N4O3 — CID 88963721

About methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 88963721) has the molecular formula C30H33F3N4O3 and a molecular weight of 554.61 g/mol. Its IUPAC name is methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate
• PubChem CID: 88963721
• Molecular Formula: C30H33F3N4O3
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.25
• IUPAC Name: methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN2CCC(CN(C(=O)C(F)(F)F)C3CC3c3ccc(-c4cnn(C)c4)cc3)CC2)cc1
• InChI: InChI=1S/C30H33F3N4O3/c1-35-19-25(16-34-35)22-7-9-23(10-8-22)26-15-27(26)37(29(39)30(31,32)33)18-21-11-13-36(14-12-21)17-20-3-5-24(6-4-20)28(38)40-2/h3-10,16,19,21,26-27H,11-15,17-18H2,1-2H3
• InChIKey: KOSLGJUNGFANQP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate (CID 88963721) is methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(CN(C(=O)C(F)(F)F)C3CC3c3ccc(-c4cnn(C)c4)cc3)CC2)cc1.

What is the InChIKey of methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate?

The InChIKey is KOSLGJUNGFANQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O3/c1-35-19-25(16-34-35)22-7-9-23(10-8-22)26-15-27(26)37(29(39)30(31,32)33)18-21-11-13-36(14-12-21)17-20-3-5-24(6-4-20)28(38)40-2/h3-10,16,19,21,26-27H,11-15,17-18H2,1-2H3.

What are the key properties of methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate?

methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 554.61 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 88963721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).