2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

C32H34F6N4O6 — CID 170415743

About 2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170415743) has the molecular formula C32H34F6N4O6 and a molecular weight of 684.63 g/mol. Its IUPAC name is 2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• PubChem CID: 170415743
• Molecular Formula: C32H34F6N4O6
• Molecular Weight: 684.63 g/mol
• Exact Mass: 684.24
• IUPAC Name: 2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• SMILES: O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(N2CC3(CCOCC3)c3cc(OCC(O)C(F)(F)F)ccc32)nc1C(F)(F)F
• InChI: InChI=1S/C32H34F6N4O6/c33-31(34,35)24(43)14-48-20-1-2-23-22(12-20)29(3-5-47-6-4-29)15-42(23)28-39-13-21(25(40-28)32(36,37)38)26(44)41-30(27(45)46)18-8-16-7-17(10-18)11-19(30)9-16/h1-2,12-13,16-19,24,43H,3-11,14-15H2,(H,41,44)(H,45,46)
• InChIKey: FAUGJIXIKZAGDB-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 134.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The IUPAC name of 2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 170415743) is 2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

What is the SMILES notation for 2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The canonical SMILES for 2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(N2CC3(CCOCC3)c3cc(OCC(O)C(F)(F)F)ccc32)nc1C(F)(F)F.

What is the InChIKey of 2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The InChIKey is FAUGJIXIKZAGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F6N4O6/c33-31(34,35)24(43)14-48-20-1-2-23-22(12-20)29(3-5-47-6-4-29)15-42(23)28-39-13-21(25(40-28)32(36,37)38)26(44)41-30(27(45)46)18-8-16-7-17(10-18)11-19(30)9-16/h1-2,12-13,16-19,24,43H,3-11,14-15H2,(H,41,44)(H,45,46).

What are the key properties of 2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 684.63 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170415743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).