[3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C29H25F6N3O2 — CID 87826269

About [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 87826269) has the molecular formula C29H25F6N3O2 and a molecular weight of 561.53 g/mol. Its IUPAC name is [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 87826269
• Molecular Formula: C29H25F6N3O2
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.19
• IUPAC Name: [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
• SMILES: COc1cc(C(=O)N2CCN(CC#Cc3cccnc3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H25F6N3O2/c1-40-26-16-22(15-24(17-26)29(33,34)35)27(39)38-13-12-37(11-3-5-21-4-2-10-36-18-21)19-25(38)14-20-6-8-23(9-7-20)28(30,31)32/h2,4,6-10,15-18,25H,11-14,19H2,1H3/t25-/m1/s1
• InChIKey: DGZXOBCBYNEUAY-RUZDIDTESA-N
• XLogP: 5.55
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The IUPAC name of [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 87826269) is [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(CC#Cc3cccnc3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1.

What is the InChIKey of [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The InChIKey is DGZXOBCBYNEUAY-RUZDIDTESA-N. The full InChI is InChI=1S/C29H25F6N3O2/c1-40-26-16-22(15-24(17-26)29(33,34)35)27(39)38-13-12-37(11-3-5-21-4-2-10-36-18-21)19-25(38)14-20-6-8-23(9-7-20)28(30,31)32/h2,4,6-10,15-18,25H,11-14,19H2,1H3/t25-/m1/s1.

What are the key properties of [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

[3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 561.53 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-(3-pyridin-3-ylprop-2-ynyl)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87826269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).