2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid;1-hydroxy-1-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one;methanamine

C43H35F6N9O7 — CID 158340561

About 2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid;1-hydroxy-1-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one;methanamine

2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid;1-hydroxy-1-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one;methanamine (PubChem CID 158340561) has the molecular formula C43H35F6N9O7 and a molecular weight of 903.80 g/mol. Its IUPAC name is 2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid;1-hydroxy-1-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one;methanamine.

Molecular Properties

• Compound Name: 2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid;1-hydroxy-1-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one;methanamine
• PubChem CID: 158340561
• Molecular Formula: C43H35F6N9O7
• Molecular Weight: 903.80 g/mol
• Exact Mass: 903.26
• IUPAC Name: 2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid;1-hydroxy-1-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one;methanamine
• SMILES: CCC(=O)C(O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1.CN.O=C(O)C(O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1
• InChI: InChI=1S/C22H17F3N4O3.C20H13F3N4O4.CH5N/c1-2-17(30)18(31)13-8-10-14(11-9-13)20-27-21(32-28-20)16-12-26-29(19(16)22(23,24)25)15-6-4-3-5-7-15;21-20(22,23)16-14(10-24-27(16)13-4-2-1-3-5-13)18-25-17(26-31-18)12-8-6-11(7-9-12)15(28)19(29)30;1-2/h3-12,18,31H,2H2,1H3;1-10,15,28H,(H,29,30);2H2,1H3
• InChIKey: GRCNIQQWKHXEAQ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 234.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.80
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid;1-hydroxy-1-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one;methanamine?

The IUPAC name of 2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid;1-hydroxy-1-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one;methanamine (CID 158340561) is 2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid;1-hydroxy-1-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one;methanamine.

What is the SMILES notation for 2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid;1-hydroxy-1-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one;methanamine?

The canonical SMILES for 2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid;1-hydroxy-1-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one;methanamine is CCC(=O)C(O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1.CN.O=C(O)C(O)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1.

What is the InChIKey of 2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid;1-hydroxy-1-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one;methanamine?

The InChIKey is GRCNIQQWKHXEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3.C20H13F3N4O4.CH5N/c1-2-17(30)18(31)13-8-10-14(11-9-13)20-27-21(32-28-20)16-12-26-29(19(16)22(23,24)25)15-6-4-3-5-7-15;21-20(22,23)16-14(10-24-27(16)13-4-2-1-3-5-13)18-25-17(26-31-18)12-8-6-11(7-9-12)15(28)19(29)30;1-2/h3-12,18,31H,2H2,1H3;1-10,15,28H,(H,29,30);2H2,1H3.

What are the key properties of 2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid;1-hydroxy-1-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one;methanamine?

2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid;1-hydroxy-1-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one;methanamine has a molecular weight of 903.80 g/mol, XLogP of 7.92, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid;1-hydroxy-1-[4-[5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one;methanamine is sourced from PubChem (CID 158340561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).