N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide

C18H21F4N3O4 — CID 71908576

About N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide

N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide (PubChem CID 71908576) has the molecular formula C18H21F4N3O4 and a molecular weight of 419.38 g/mol. Its IUPAC name is N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide.

Molecular Properties

• Compound Name: N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide
• PubChem CID: 71908576
• Molecular Formula: C18H21F4N3O4
• Molecular Weight: 419.38 g/mol
• Exact Mass: 419.15
• IUPAC Name: N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide
• SMILES: Cc1cc(-c2noc(CCC(=O)N(CCC(F)(F)F)C[C@H](O)CO)n2)ccc1F
• InChI: InChI=1S/C18H21F4N3O4/c1-11-8-12(2-3-14(11)19)17-23-15(29-24-17)4-5-16(28)25(9-13(27)10-26)7-6-18(20,21)22/h2-3,8,13,26-27H,4-7,9-10H2,1H3/t13-/m0/s1
• InChIKey: QDVFWQDDFJZEHJ-ZDUSSCGKSA-N
• XLogP: 2.25
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.38
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide?

The IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide (CID 71908576) is N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide.

What is the SMILES notation for N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide?

The canonical SMILES for N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide is Cc1cc(-c2noc(CCC(=O)N(CCC(F)(F)F)C[C@H](O)CO)n2)ccc1F.

What is the InChIKey of N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide?

The InChIKey is QDVFWQDDFJZEHJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21F4N3O4/c1-11-8-12(2-3-14(11)19)17-23-15(29-24-17)4-5-16(28)25(9-13(27)10-26)7-6-18(20,21)22/h2-3,8,13,26-27H,4-7,9-10H2,1H3/t13-/m0/s1.

What are the key properties of N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide?

N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide has a molecular weight of 419.38 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide is sourced from PubChem (CID 71908576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).