[(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate

C25H34F3N3O5 — CID 174623739

About [(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate

[(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174623739) has the molecular formula C25H34F3N3O5 and a molecular weight of 513.56 g/mol. Its IUPAC name is [(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate
• PubChem CID: 174623739
• Molecular Formula: C25H34F3N3O5
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.25
• IUPAC Name: [(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2)[C@@H]1CCCN(OC(=O)C(C)(C)C)C1
• InChI: InChI=1S/C25H34F3N3O5/c1-14(2)31(15-9-8-10-30(13-15)36-22(34)23(3,4)5)20(32)16-11-18-19(12-17(16)25(26,27)28)35-24(6,7)21(33)29-18/h11-12,14-15H,8-10,13H2,1-7H3,(H,29,33)/t15-/m1/s1
• InChIKey: NTFKLOPMQMHNTB-OAHLLOKOSA-N
• XLogP: 4.63
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174623739) is [(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2)[C@@H]1CCCN(OC(=O)C(C)(C)C)C1.

What is the InChIKey of [(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?

The InChIKey is NTFKLOPMQMHNTB-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H34F3N3O5/c1-14(2)31(15-9-8-10-30(13-15)36-22(34)23(3,4)5)20(32)16-11-18-19(12-17(16)25(26,27)28)35-24(6,7)21(33)29-18/h11-12,14-15H,8-10,13H2,1-7H3,(H,29,33)/t15-/m1/s1.

What are the key properties of [(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?

[(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 513.56 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[2,2-dimethyl-3-oxo-7-(trifluoromethyl)-4H-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174623739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).