tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

C36H46BrF3N4O5 — CID 175825383

About tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (PubChem CID 175825383) has the molecular formula C36H46BrF3N4O5 and a molecular weight of 751.68 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
• PubChem CID: 175825383
• Molecular Formula: C36H46BrF3N4O5
• Molecular Weight: 751.68 g/mol
• Exact Mass: 750.26
• IUPAC Name: tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2cccc(N3CCC[C@@H](C(=O)N(Cc4ccc(Br)cc4C(F)(F)F)C4CC4)C3)c2)CC1
• InChI: InChI=1S/C36H46BrF3N4O5/c1-34(2,3)49-33(47)42-18-16-41(17-19-42)32(46)35(4,5)48-29-10-6-9-28(21-29)43-15-7-8-25(22-43)31(45)44(27-13-14-27)23-24-11-12-26(37)20-30(24)36(38,39)40/h6,9-12,20-21,25,27H,7-8,13-19,22-23H2,1-5H3/t25-/m1/s1
• InChIKey: FULGAGUWBOYKAI-RUZDIDTESA-N
• XLogP: 7.11
• TPSA: 82.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.68
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (CID 175825383) is tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2cccc(N3CCC[C@@H](C(=O)N(Cc4ccc(Br)cc4C(F)(F)F)C4CC4)C3)c2)CC1.

What is the InChIKey of tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The InChIKey is FULGAGUWBOYKAI-RUZDIDTESA-N. The full InChI is InChI=1S/C36H46BrF3N4O5/c1-34(2,3)49-33(47)42-18-16-41(17-19-42)32(46)35(4,5)48-29-10-6-9-28(21-29)43-15-7-8-25(22-43)31(45)44(27-13-14-27)23-24-11-12-26(37)20-30(24)36(38,39)40/h6,9-12,20-21,25,27H,7-8,13-19,22-23H2,1-5H3/t25-/m1/s1.

What are the key properties of tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate has a molecular weight of 751.68 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[(3R)-3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 175825383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).