ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate

C27H30ClF3N2O5 — CID 66697232

About ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate

ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate (PubChem CID 66697232) has the molecular formula C27H30ClF3N2O5 and a molecular weight of 554.99 g/mol. Its IUPAC name is ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate
• PubChem CID: 66697232
• Molecular Formula: C27H30ClF3N2O5
• Molecular Weight: 554.99 g/mol
• Exact Mass: 554.18
• IUPAC Name: ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2ccc(C(C)C(O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)CC1
• InChI: InChI=1S/C27H30ClF3N2O5/c1-4-37-25(35)17-9-11-33(12-10-17)19-6-7-20(21(28)14-19)16(2)26(36,27(29,30)31)18-5-8-23-22(13-18)32(3)24(34)15-38-23/h5-8,13-14,16-17,36H,4,9-12,15H2,1-3H3
• InChIKey: GTLQFDWWYOGFRO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.99
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate (CID 66697232) is ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(C(C)C(O)(c3ccc4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)CC1.

What is the InChIKey of ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate?

The InChIKey is GTLQFDWWYOGFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N2O5/c1-4-37-25(35)17-9-11-33(12-10-17)19-6-7-20(21(28)14-19)16(2)26(36,27(29,30)31)18-5-8-23-22(13-18)32(3)24(34)15-38-23/h5-8,13-14,16-17,36H,4,9-12,15H2,1-3H3.

What are the key properties of ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate?

ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate has a molecular weight of 554.99 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butan-2-yl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 66697232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).