3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

C22H25FN4O2 — CID 25364986

About 3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide (PubChem CID 25364986) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• PubChem CID: 25364986
• Molecular Formula: C22H25FN4O2
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.20
• IUPAC Name: 3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• SMILES: Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2cccc3nonc23)C1
• InChI: InChI=1S/C22H25FN4O2/c1-15-12-18(23)8-9-19(15)24-21(28)10-7-16-4-3-11-27(13-16)14-17-5-2-6-20-22(17)26-29-25-20/h2,5-6,8-9,12,16H,3-4,7,10-11,13-14H2,1H3,(H,24,28)/t16-/m1/s1
• InChIKey: OAILSHYOMDABKQ-MRXNPFEDSA-N
• XLogP: 4.30
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide?

The IUPAC name of 3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide (CID 25364986) is 3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide.

What is the SMILES notation for 3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide?

The canonical SMILES for 3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide is Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2cccc3nonc23)C1.

What is the InChIKey of 3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide?

The InChIKey is OAILSHYOMDABKQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-15-12-18(23)8-9-19(15)24-21(28)10-7-16-4-3-11-27(13-16)14-17-5-2-6-20-22(17)26-29-25-20/h2,5-6,8-9,12,16H,3-4,7,10-11,13-14H2,1H3,(H,24,28)/t16-/m1/s1.

What are the key properties of 3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide?

3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide has a molecular weight of 396.47 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide is sourced from PubChem (CID 25364986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).