N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[2-[4-fluoro-2-hydroxy-5-(4-oxobutoxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]methyl]formamide;ethane;methanol

C36H37F10NO6 — CID 145448310

About N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[2-[4-fluoro-2-hydroxy-5-(4-oxobutoxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]methyl]formamide;ethane;methanol

N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[2-[4-fluoro-2-hydroxy-5-(4-oxobutoxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]methyl]formamide;ethane;methanol (PubChem CID 145448310) has the molecular formula C36H37F10NO6 and a molecular weight of 769.67 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[2-[4-fluoro-2-hydroxy-5-(4-oxobutoxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]methyl]formamide;ethane;methanol.

Molecular Properties

• Compound Name: N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[2-[4-fluoro-2-hydroxy-5-(4-oxobutoxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]methyl]formamide;ethane;methanol
• PubChem CID: 145448310
• Molecular Formula: C36H37F10NO6
• Molecular Weight: 769.67 g/mol
• Exact Mass: 769.25
• IUPAC Name: N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[2-[4-fluoro-2-hydroxy-5-(4-oxobutoxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]methyl]formamide;ethane;methanol
• SMILES: CC.CO.COC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)N(C=O)Cc1cc(C(F)(F)F)ccc1C#Cc1cc(OCCCC=O)c(F)cc1O
• InChI: InChI=1S/C33H27F10NO5.C2H6.CH4O/c1-19(30(48-2)22-11-25(32(38,39)40)15-26(12-22)33(41,42)43)44(18-46)17-23-13-24(31(35,36)37)8-7-20(23)5-6-21-14-29(27(34)16-28(21)47)49-10-4-3-9-45;2*1-2/h7-9,11-16,18-19,30,47H,3-4,10,17H2,1-2H3;1-2H3;2H,1H3
• InChIKey: RJXKKYBGWPVHHY-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.67
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[2-[4-fluoro-2-hydroxy-5-(4-oxobutoxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]methyl]formamide;ethane;methanol?

The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[2-[4-fluoro-2-hydroxy-5-(4-oxobutoxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]methyl]formamide;ethane;methanol (CID 145448310) is N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[2-[4-fluoro-2-hydroxy-5-(4-oxobutoxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]methyl]formamide;ethane;methanol.

What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[2-[4-fluoro-2-hydroxy-5-(4-oxobutoxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]methyl]formamide;ethane;methanol?

The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[2-[4-fluoro-2-hydroxy-5-(4-oxobutoxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]methyl]formamide;ethane;methanol is CC.CO.COC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)N(C=O)Cc1cc(C(F)(F)F)ccc1C#Cc1cc(OCCCC=O)c(F)cc1O.

What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[2-[4-fluoro-2-hydroxy-5-(4-oxobutoxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]methyl]formamide;ethane;methanol?

The InChIKey is RJXKKYBGWPVHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F10NO5.C2H6.CH4O/c1-19(30(48-2)22-11-25(32(38,39)40)15-26(12-22)33(41,42)43)44(18-46)17-23-13-24(31(35,36)37)8-7-20(23)5-6-21-14-29(27(34)16-28(21)47)49-10-4-3-9-45;2*1-2/h7-9,11-16,18-19,30,47H,3-4,10,17H2,1-2H3;1-2H3;2H,1H3.

What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[2-[4-fluoro-2-hydroxy-5-(4-oxobutoxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]methyl]formamide;ethane;methanol?

N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[2-[4-fluoro-2-hydroxy-5-(4-oxobutoxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]methyl]formamide;ethane;methanol has a molecular weight of 769.67 g/mol, XLogP of 8.71, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[2-[4-fluoro-2-hydroxy-5-(4-oxobutoxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]methyl]formamide;ethane;methanol is sourced from PubChem (CID 145448310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).