2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

C56H68F6N10O2 — CID 161098678

About 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 161098678) has the molecular formula C56H68F6N10O2 and a molecular weight of 1027.22 g/mol. Its IUPAC name is 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
• PubChem CID: 161098678
• Molecular Formula: C56H68F6N10O2
• Molecular Weight: 1027.22 g/mol
• Exact Mass: 1026.54
• IUPAC Name: 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
• SMILES: C.C.CCN1CCN(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCNCC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C28H32F3N5O.C26H28F3N5O.2CH4/c1-2-35-13-15-36(16-14-35)23-10-7-20(8-11-23)17-27-33-19-24(28(29,30)31)25(34-27)12-9-21-5-3-4-6-22(21)18-26(32)37;27-26(28,29)22-17-32-25(15-18-5-8-21(9-6-18)34-13-11-31-12-14-34)33-23(22)10-7-19-3-1-2-4-20(19)16-24(30)35;;/h3-8,10-11,19H,2,9,12-18H2,1H3,(H2,32,37);1-6,8-9,17,31H,7,10-16H2,(H2,30,35);2*1H4
• InChIKey: UIDDVYURMJLROU-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 159.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.22
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?

The IUPAC name of 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 161098678) is 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

What is the SMILES notation for 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?

The canonical SMILES for 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is C.C.CCN1CCN(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCNCC3)cc2)ncc1C(F)(F)F.

What is the InChIKey of 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?

The InChIKey is UIDDVYURMJLROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O.C26H28F3N5O.2CH4/c1-2-35-13-15-36(16-14-35)23-10-7-20(8-11-23)17-27-33-19-24(28(29,30)31)25(34-27)12-9-21-5-3-4-6-22(21)18-26(32)37;27-26(28,29)22-17-32-25(15-18-5-8-21(9-6-18)34-13-11-31-12-14-34)33-23(22)10-7-19-3-1-2-4-20(19)16-24(30)35;;/h3-8,10-11,19H,2,9,12-18H2,1H3,(H2,32,37);1-6,8-9,17,31H,7,10-16H2,(H2,30,35);2*1H4.

What are the key properties of 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?

2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 1027.22 g/mol, XLogP of 8.62, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 161098678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).