5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine

C18H22FN3O — CID 124792919

About 5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine

5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine (PubChem CID 124792919) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine
• PubChem CID: 124792919
• Molecular Formula: C18H22FN3O
• Molecular Weight: 315.39 g/mol
• Exact Mass: 315.17
• IUPAC Name: 5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine
• SMILES: CO[C@H]1CCN(c2ncc(F)cn2)C[C@H]1Cc1cccc(C)c1
• InChI: InChI=1S/C18H22FN3O/c1-13-4-3-5-14(8-13)9-15-12-22(7-6-17(15)23-2)18-20-10-16(19)11-21-18/h3-5,8,10-11,15,17H,6-7,9,12H2,1-2H3/t15-,17+/m1/s1
• InChIKey: DDFRABLKUATZOJ-WBVHZDCISA-N
• XLogP: 3.01
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.39
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine?

The IUPAC name of 5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine (CID 124792919) is 5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine.

What is the SMILES notation for 5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine?

The canonical SMILES for 5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine is CO[C@H]1CCN(c2ncc(F)cn2)C[C@H]1Cc1cccc(C)c1.

What is the InChIKey of 5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine?

The InChIKey is DDFRABLKUATZOJ-WBVHZDCISA-N. The full InChI is InChI=1S/C18H22FN3O/c1-13-4-3-5-14(8-13)9-15-12-22(7-6-17(15)23-2)18-20-10-16(19)11-21-18/h3-5,8,10-11,15,17H,6-7,9,12H2,1-2H3/t15-,17+/m1/s1.

What are the key properties of 5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine?

5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine has a molecular weight of 315.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 124792919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).