tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate

C28H36ClFN4O5 — CID 178149162

About tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178149162) has the molecular formula C28H36ClFN4O5 and a molecular weight of 563.07 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 178149162
• Molecular Formula: C28H36ClFN4O5
• Molecular Weight: 563.07 g/mol
• Exact Mass: 562.24
• IUPAC Name: tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate
• SMILES: CNC(=O)c1cc(C(N)=O)c(C)cc1O[C@H](CN1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C28H36ClFN4O5/c1-16-11-23(20(26(36)32-6)13-19(16)25(31)35)38-24(18-7-8-21(29)22(30)12-18)15-33-9-10-34(17(2)14-33)27(37)39-28(3,4)5/h7-8,11-13,17,24H,9-10,14-15H2,1-6H3,(H2,31,35)(H,32,36)/t17-,24-/m1/s1
• InChIKey: MVIIRIHYEWJFQZ-MZNJEOGPSA-N
• XLogP: 4.31
• TPSA: 114.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.07
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate (CID 178149162) is tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate is CNC(=O)c1cc(C(N)=O)c(C)cc1O[C@H](CN1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)c1ccc(Cl)c(F)c1.

What is the InChIKey of tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is MVIIRIHYEWJFQZ-MZNJEOGPSA-N. The full InChI is InChI=1S/C28H36ClFN4O5/c1-16-11-23(20(26(36)32-6)13-19(16)25(31)35)38-24(18-7-8-21(29)22(30)12-18)15-33-9-10-34(17(2)14-33)27(37)39-28(3,4)5/h7-8,11-13,17,24H,9-10,14-15H2,1-6H3,(H2,31,35)(H,32,36)/t17-,24-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 563.07 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178149162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).