[(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C24H23ClF3N5O2 — CID 51001106

About [(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 51001106) has the molecular formula C24H23ClF3N5O2 and a molecular weight of 505.93 g/mol. Its IUPAC name is [(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
• PubChem CID: 51001106
• Molecular Formula: C24H23ClF3N5O2
• Molecular Weight: 505.93 g/mol
• Exact Mass: 505.15
• IUPAC Name: [(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
• SMILES: Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H](C)CC[C@H]2COc2c(C(F)(F)F)ccnc2Cl)n1
• InChI: InChI=1S/C24H23ClF3N5O2/c1-14-4-6-16(13-35-20-18(24(26,27)28)8-11-29-21(20)25)33(12-14)23(34)19-17(7-5-15(2)32-19)22-30-9-3-10-31-22/h3,5,7-11,14,16H,4,6,12-13H2,1-2H3/t14-,16-/m0/s1
• InChIKey: HSZZDVLCRSPQLQ-HOCLYGCPSA-N
• XLogP: 5.23
• TPSA: 81.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.93
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The IUPAC name of [(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 51001106) is [(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

What is the SMILES notation for [(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The canonical SMILES for [(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H](C)CC[C@H]2COc2c(C(F)(F)F)ccnc2Cl)n1.

What is the InChIKey of [(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

The InChIKey is HSZZDVLCRSPQLQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C24H23ClF3N5O2/c1-14-4-6-16(13-35-20-18(24(26,27)28)8-11-29-21(20)25)33(12-14)23(34)19-17(7-5-15(2)32-19)22-30-9-3-10-31-22/h3,5,7-11,14,16H,4,6,12-13H2,1-2H3/t14-,16-/m0/s1.

What are the key properties of [(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?

[(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 505.93 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S)-2-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxymethyl]-5-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 51001106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).