methyl-[4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidin-1-yl]borinic acid;(3S)-1-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-3-propan-2-ylpiperazine

C50H64BF6N5O4 — CID 160832776

About methyl-[4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidin-1-yl]borinic acid;(3S)-1-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-3-propan-2-ylpiperazine

methyl-[4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidin-1-yl]borinic acid;(3S)-1-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-3-propan-2-ylpiperazine (PubChem CID 160832776) has the molecular formula C50H64BF6N5O4 and a molecular weight of 923.89 g/mol. Its IUPAC name is methyl-[4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidin-1-yl]borinic acid;(3S)-1-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-3-propan-2-ylpiperazine.

Molecular Properties

• Compound Name: methyl-[4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidin-1-yl]borinic acid;(3S)-1-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-3-propan-2-ylpiperazine
• PubChem CID: 160832776
• Molecular Formula: C50H64BF6N5O4
• Molecular Weight: 923.89 g/mol
• Exact Mass: 923.50
• IUPAC Name: methyl-[4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidin-1-yl]borinic acid;(3S)-1-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-3-propan-2-ylpiperazine
• SMILES: CB(O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)C)CC1.CC(C)C1CN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CCN1
• InChI: InChI=1S/C29H39BF3N3O3.C21H25F3N2O/c1-21(2)26-20-34(17-18-36(26)27(37)19-22-13-15-35(16-14-22)30(3)38)28(23-7-5-4-6-8-23)24-9-11-25(12-10-24)39-29(31,32)33;1-15(2)19-14-26(13-12-25-19)20(16-6-4-3-5-7-16)17-8-10-18(11-9-17)27-21(22,23)24/h4-12,21-22,26,28,38H,13-20H2,1-3H3;3-11,15,19-20,25H,12-14H2,1-2H3/t26-,28?;/m1./s1
• InChIKey: SHABYPGJOARQAY-UFTHRRPOSA-N
• XLogP: 9.66
• TPSA: 80.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.89
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl-[4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidin-1-yl]borinic acid;(3S)-1-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-3-propan-2-ylpiperazine?

The IUPAC name of methyl-[4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidin-1-yl]borinic acid;(3S)-1-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-3-propan-2-ylpiperazine (CID 160832776) is methyl-[4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidin-1-yl]borinic acid;(3S)-1-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-3-propan-2-ylpiperazine.

What is the SMILES notation for methyl-[4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidin-1-yl]borinic acid;(3S)-1-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-3-propan-2-ylpiperazine?

The canonical SMILES for methyl-[4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidin-1-yl]borinic acid;(3S)-1-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-3-propan-2-ylpiperazine is CB(O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)C[C@@H]2C(C)C)CC1.CC(C)C1CN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CCN1.

What is the InChIKey of methyl-[4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidin-1-yl]borinic acid;(3S)-1-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-3-propan-2-ylpiperazine?

The InChIKey is SHABYPGJOARQAY-UFTHRRPOSA-N. The full InChI is InChI=1S/C29H39BF3N3O3.C21H25F3N2O/c1-21(2)26-20-34(17-18-36(26)27(37)19-22-13-15-35(16-14-22)30(3)38)28(23-7-5-4-6-8-23)24-9-11-25(12-10-24)39-29(31,32)33;1-15(2)19-14-26(13-12-25-19)20(16-6-4-3-5-7-16)17-8-10-18(11-9-17)27-21(22,23)24/h4-12,21-22,26,28,38H,13-20H2,1-3H3;3-11,15,19-20,25H,12-14H2,1-2H3/t26-,28?;/m1./s1.

What are the key properties of methyl-[4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidin-1-yl]borinic acid;(3S)-1-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-3-propan-2-ylpiperazine?

methyl-[4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidin-1-yl]borinic acid;(3S)-1-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-3-propan-2-ylpiperazine has a molecular weight of 923.89 g/mol, XLogP of 9.66, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidin-1-yl]borinic acid;(3S)-1-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-3-propan-2-ylpiperazine is sourced from PubChem (CID 160832776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).