[3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-[1-(1H-pyrazol-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C26H26F6N4O2 — CID 87825439

About [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-[1-(1H-pyrazol-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-[1-(1H-pyrazol-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 87825439) has the molecular formula C26H26F6N4O2 and a molecular weight of 540.51 g/mol. Its IUPAC name is [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-[1-(1H-pyrazol-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-[1-(1H-pyrazol-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 87825439
• Molecular Formula: C26H26F6N4O2
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.20
• IUPAC Name: [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-[1-(1H-pyrazol-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
• SMILES: COc1cc(C(=O)N2CCN(C(C)c3cn[nH]c3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H26F6N4O2/c1-16(19-13-33-34-14-19)35-7-8-36(22(15-35)9-17-3-5-20(6-4-17)25(27,28)29)24(37)18-10-21(26(30,31)32)12-23(11-18)38-2/h3-6,10-14,16,22H,7-9,15H2,1-2H3,(H,33,34)/t16?,22-/m1/s1
• InChIKey: QGQIHACEMBCDNB-VXNXSFHZSA-N
• XLogP: 5.59
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-[1-(1H-pyrazol-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 87825439) is [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-[1-(1H-pyrazol-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

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

The canonical SMILES for [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-[1-(1H-pyrazol-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(C(C)c3cn[nH]c3)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-[1-(1H-pyrazol-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The InChIKey is QGQIHACEMBCDNB-VXNXSFHZSA-N. The full InChI is InChI=1S/C26H26F6N4O2/c1-16(19-13-33-34-14-19)35-7-8-36(22(15-35)9-17-3-5-20(6-4-17)25(27,28)29)24(37)18-10-21(26(30,31)32)12-23(11-18)38-2/h3-6,10-14,16,22H,7-9,15H2,1-2H3,(H,33,34)/t16?,22-/m1/s1.

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

[3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-[1-(1H-pyrazol-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 540.51 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-5-(trifluoromethyl)phenyl]-[(2R)-4-[1-(1H-pyrazol-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87825439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).