(2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide

C30H21F3N6O4 — CID 71257712

About (2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide

(2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (PubChem CID 71257712) has the molecular formula C30H21F3N6O4 and a molecular weight of 586.53 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
• PubChem CID: 71257712
• Molecular Formula: C30H21F3N6O4
• Molecular Weight: 586.53 g/mol
• Exact Mass: 586.16
• IUPAC Name: (2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
• SMILES: O=C(NCc1cnn(-c2ccccc2)c1)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1
• InChI: InChI=1S/C30H21F3N6O4/c31-30(32,33)23-24(19-7-3-1-4-8-19)37-42-26(23)29-36-27(38-43-29)21-13-11-20(12-14-21)25(40)28(41)34-15-18-16-35-39(17-18)22-9-5-2-6-10-22/h1-14,16-17,25,40H,15H2,(H,34,41)/t25-/m0/s1
• InChIKey: MJLGUGVWHJHTEV-VWLOTQADSA-N
• XLogP: 5.61
• TPSA: 132.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.53
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?

The IUPAC name of (2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide (CID 71257712) is (2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide.

What is the SMILES notation for (2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?

The canonical SMILES for (2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is O=C(NCc1cnn(-c2ccccc2)c1)[C@@H](O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1.

What is the InChIKey of (2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?

The InChIKey is MJLGUGVWHJHTEV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H21F3N6O4/c31-30(32,33)23-24(19-7-3-1-4-8-19)37-42-26(23)29-36-27(38-43-29)21-13-11-20(12-14-21)25(40)28(41)34-15-18-16-35-39(17-18)22-9-5-2-6-10-22/h1-14,16-17,25,40H,15H2,(H,34,41)/t25-/m0/s1.

What are the key properties of (2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide?

(2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide has a molecular weight of 586.53 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 71257712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).