ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C19H22F6N2O7 — CID 40877443

About ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 40877443) has the molecular formula C19H22F6N2O7 and a molecular weight of 504.38 g/mol. Its IUPAC name is ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
• PubChem CID: 40877443
• Molecular Formula: C19H22F6N2O7
• Molecular Weight: 504.38 g/mol
• Exact Mass: 504.13
• IUPAC Name: ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
• SMILES: CCOC(=O)[C@](NC(C)=O)(Nc1cc([C@@](O)(C(=O)OCC)C(F)(F)F)ccc1OC)C(F)(F)F
• InChI: InChI=1S/C19H22F6N2O7/c1-5-33-14(29)16(31,18(20,21)22)11-7-8-13(32-4)12(9-11)27-17(19(23,24)25,26-10(3)28)15(30)34-6-2/h7-9,27,31H,5-6H2,1-4H3,(H,26,28)/t16-,17+/m1/s1
• InChIKey: HIEPFWWYBZYXTM-SJORKVTESA-N
• XLogP: 2.38
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?

The IUPAC name of ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 40877443) is ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

What is the SMILES notation for ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?

The canonical SMILES for ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)[C@](NC(C)=O)(Nc1cc([C@@](O)(C(=O)OCC)C(F)(F)F)ccc1OC)C(F)(F)F.

What is the InChIKey of ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?

The InChIKey is HIEPFWWYBZYXTM-SJORKVTESA-N. The full InChI is InChI=1S/C19H22F6N2O7/c1-5-33-14(29)16(31,18(20,21)22)11-7-8-13(32-4)12(9-11)27-17(19(23,24)25,26-10(3)28)15(30)34-6-2/h7-9,27,31H,5-6H2,1-4H3,(H,26,28)/t16-,17+/m1/s1.

What are the key properties of ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?

ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 504.38 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[3-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 40877443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).