[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone

C23H23ClF3N5O2 — CID 55597417

About [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone

[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 55597417) has the molecular formula C23H23ClF3N5O2 and a molecular weight of 493.92 g/mol. Its IUPAC name is [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 55597417
• Molecular Formula: C23H23ClF3N5O2
• Molecular Weight: 493.92 g/mol
• Exact Mass: 493.15
• IUPAC Name: [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
• SMILES: Cc1cc(C)n(-c2ccc(Cl)c(C(=O)N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)n2)n1
• InChI: InChI=1S/C23H23ClF3N5O2/c1-15-13-16(2)32(29-15)20-8-7-19(24)21(28-20)22(33)31-11-9-30(10-12-31)14-17-3-5-18(6-4-17)34-23(25,26)27/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: VBJWLDWWFWUIMD-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.92
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone?

The IUPAC name of [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone (CID 55597417) is [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)n2)n1.

What is the InChIKey of [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone?

The InChIKey is VBJWLDWWFWUIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O2/c1-15-13-16(2)32(29-15)20-8-7-19(24)21(28-20)22(33)31-11-9-30(10-12-31)14-17-3-5-18(6-4-17)34-23(25,26)27/h3-8,13H,9-12,14H2,1-2H3.

What are the key properties of [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone?

[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 493.92 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55597417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).