[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone

C26H26FN5O2 — CID 118320104

About [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone

[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118320104) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
• PubChem CID: 118320104
• Molecular Formula: C26H26FN5O2
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.21
• IUPAC Name: [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
• SMILES: Cc1ccc(F)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccccc3o2)c1-c1ncccn1
• InChI: InChI=1S/C26H26FN5O2/c1-16-7-5-14-32(20(16)15-30-26-31-19-8-3-4-9-21(19)34-26)25(33)23-18(27)11-10-17(2)22(23)24-28-12-6-13-29-24/h3-4,6,8-13,16,20H,5,7,14-15H2,1-2H3,(H,30,31)/t16-,20-/m1/s1
• InChIKey: KFYIPUQMCMNNHK-OXQOHEQNSA-N
• XLogP: 5.09
• TPSA: 84.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?

The IUPAC name of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 118320104) is [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone.

What is the SMILES notation for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?

The canonical SMILES for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(F)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccccc3o2)c1-c1ncccn1.

What is the InChIKey of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?

The InChIKey is KFYIPUQMCMNNHK-OXQOHEQNSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-16-7-5-14-32(20(16)15-30-26-31-19-8-3-4-9-21(19)34-26)25(33)23-18(27)11-10-17(2)22(23)24-28-12-6-13-29-24/h3-4,6,8-13,16,20H,5,7,14-15H2,1-2H3,(H,30,31)/t16-,20-/m1/s1.

What are the key properties of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone?

[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 459.53 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(6-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118320104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).