tert-butyl (2S,6R)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazine-1-carboxylate

C33H39F3N4O4 — CID 58837261

About tert-butyl (2S,6R)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 58837261) has the molecular formula C33H39F3N4O4 and a molecular weight of 612.69 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6R)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 58837261
• Molecular Formula: C33H39F3N4O4
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.29
• IUPAC Name: tert-butyl (2S,6R)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: Cc1cc(-c2cnc(N)c(OC(C)c3ccccc3C(F)(F)F)c2)ccc1C(=O)N1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1
• InChI: InChI=1S/C33H39F3N4O4/c1-19-14-23(12-13-25(19)30(41)39-17-20(2)40(21(3)18-39)31(42)44-32(5,6)7)24-15-28(29(37)38-16-24)43-22(4)26-10-8-9-11-27(26)33(34,35)36/h8-16,20-22H,17-18H2,1-7H3,(H2,37,38)/t20-,21+,22?
• InChIKey: KLTIDJCTQFIZKT-CBQGHPETSA-N
• XLogP: 7.27
• TPSA: 97.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,6R)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazine-1-carboxylate (CID 58837261) is tert-butyl (2S,6R)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,6R)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,6R)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazine-1-carboxylate is Cc1cc(-c2cnc(N)c(OC(C)c3ccccc3C(F)(F)F)c2)ccc1C(=O)N1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1.

What is the InChIKey of tert-butyl (2S,6R)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is KLTIDJCTQFIZKT-CBQGHPETSA-N. The full InChI is InChI=1S/C33H39F3N4O4/c1-19-14-23(12-13-25(19)30(41)39-17-20(2)40(21(3)18-39)31(42)44-32(5,6)7)24-15-28(29(37)38-16-24)43-22(4)26-10-8-9-11-27(26)33(34,35)36/h8-16,20-22H,17-18H2,1-7H3,(H2,37,38)/t20-,21+,22?.

What are the key properties of tert-butyl (2S,6R)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl (2S,6R)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 612.69 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6R)-4-[4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzoyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 58837261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).