2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

C34H40F4N4O9 — CID 171636382

About 2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione (PubChem CID 171636382) has the molecular formula C34H40F4N4O9 and a molecular weight of 724.71 g/mol. Its IUPAC name is 2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione.

Molecular Properties

• Compound Name: 2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
• PubChem CID: 171636382
• Molecular Formula: C34H40F4N4O9
• Molecular Weight: 724.71 g/mol
• Exact Mass: 724.27
• IUPAC Name: 2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
• SMILES: CC.Cc1c(F)cc2nc3c(c4c2c1CCC4)Cn1c-3cc2c(c1=O)COC(=O)C2O.NC(=O)C(N)C(OC1CC(O)CC(CO)O1)C(F)(F)F
• InChI: InChI=1S/C22H17FN2O4.C10H17F3N2O5.C2H6/c1-9-10-3-2-4-11-13-7-25-17(19(13)24-16(18(10)11)6-15(9)23)5-12-14(21(25)27)8-29-22(28)20(12)26;11-10(12,13)8(7(14)9(15)18)20-6-2-4(17)1-5(3-16)19-6;1-2/h5-6,20,26H,2-4,7-8H2,1H3;4-8,16-17H,1-3,14H2,(H2,15,18);1-2H3
• InChIKey: SHSCVLPWALQURZ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 209.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.71
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

The IUPAC name of 2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione (CID 171636382) is 2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione.

What is the SMILES notation for 2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

The canonical SMILES for 2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione is CC.Cc1c(F)cc2nc3c(c4c2c1CCC4)Cn1c-3cc2c(c1=O)COC(=O)C2O.NC(=O)C(N)C(OC1CC(O)CC(CO)O1)C(F)(F)F.

What is the InChIKey of 2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

The InChIKey is SHSCVLPWALQURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4.C10H17F3N2O5.C2H6/c1-9-10-3-2-4-11-13-7-25-17(19(13)24-16(18(10)11)6-15(9)23)5-12-14(21(25)27)8-29-22(28)20(12)26;11-10(12,13)8(7(14)9(15)18)20-6-2-4(17)1-5(3-16)19-6;1-2/h5-6,20,26H,2-4,7-8H2,1H3;4-8,16-17H,1-3,14H2,(H2,15,18);1-2H3.

What are the key properties of 2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione?

2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione has a molecular weight of 724.71 g/mol, XLogP of 2.08, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,4,4-trifluoro-3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione is sourced from PubChem (CID 171636382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).