(3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone

C25H22F3N5O2 — CID 123725276

About (3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone

(3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone (PubChem CID 123725276) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is (3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
• PubChem CID: 123725276
• Molecular Formula: C25H22F3N5O2
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.17
• IUPAC Name: (3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
• SMILES: CC1CCCN(C(=O)c2cc(F)cc(F)c2-c2ncccn2)C1CNc1nc2cc(F)ccc2o1
• InChI: InChI=1S/C25H22F3N5O2/c1-14-4-2-9-33(20(14)13-31-25-32-19-12-15(26)5-6-21(19)35-25)24(34)17-10-16(27)11-18(28)22(17)23-29-7-3-8-30-23/h3,5-8,10-12,14,20H,2,4,9,13H2,1H3,(H,31,32)
• InChIKey: NOEOJSOVUAJMJU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 84.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The IUPAC name of (3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone (CID 123725276) is (3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone.

What is the SMILES notation for (3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The canonical SMILES for (3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone is CC1CCCN(C(=O)c2cc(F)cc(F)c2-c2ncccn2)C1CNc1nc2cc(F)ccc2o1.

What is the InChIKey of (3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The InChIKey is NOEOJSOVUAJMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-14-4-2-9-33(20(14)13-31-25-32-19-12-15(26)5-6-21(19)35-25)24(34)17-10-16(27)11-18(28)22(17)23-29-7-3-8-30-23/h3,5-8,10-12,14,20H,2,4,9,13H2,1H3,(H,31,32).

What are the key properties of (3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

(3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone has a molecular weight of 481.48 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 123725276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).