(2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone

C25H23F5N4O — CID 149209874

About (2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone

(2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone (PubChem CID 149209874) has the molecular formula C25H23F5N4O and a molecular weight of 490.48 g/mol. Its IUPAC name is (2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
• PubChem CID: 149209874
• Molecular Formula: C25H23F5N4O
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.18
• IUPAC Name: (2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
• SMILES: C[C@@H]1CCCN(C(=O)c2c(-c3ncccn3)ccc(F)c2F)[C@@H]1CCc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C25H23F5N4O/c1-15-4-2-13-34(20(15)10-7-17-6-5-16(14-33-17)25(28,29)30)24(35)21-18(8-9-19(26)22(21)27)23-31-11-3-12-32-23/h3,5-6,8-9,11-12,14-15,20H,2,4,7,10,13H2,1H3/t15-,20-/m1/s1
• InChIKey: XGJDNLQZHXHQHK-FOIQADDNSA-N
• XLogP: 5.71
• TPSA: 58.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone?

The IUPAC name of (2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone (CID 149209874) is (2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone.

What is the SMILES notation for (2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone?

The canonical SMILES for (2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone is C[C@@H]1CCCN(C(=O)c2c(-c3ncccn3)ccc(F)c2F)[C@@H]1CCc1ccc(C(F)(F)F)cn1.

What is the InChIKey of (2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone?

The InChIKey is XGJDNLQZHXHQHK-FOIQADDNSA-N. The full InChI is InChI=1S/C25H23F5N4O/c1-15-4-2-13-34(20(15)10-7-17-6-5-16(14-33-17)25(28,29)30)24(35)21-18(8-9-19(26)22(21)27)23-31-11-3-12-32-23/h3,5-6,8-9,11-12,14-15,20H,2,4,7,10,13H2,1H3/t15-,20-/m1/s1.

What are the key properties of (2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone?

(2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone has a molecular weight of 490.48 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 149209874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).