6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

C27H26ClF3N6O2 — CID 135193954

About 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (PubChem CID 135193954) has the molecular formula C27H26ClF3N6O2 and a molecular weight of 558.99 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• PubChem CID: 135193954
• Molecular Formula: C27H26ClF3N6O2
• Molecular Weight: 558.99 g/mol
• Exact Mass: 558.18
• IUPAC Name: 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• SMILES: CCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1
• InChI: InChI=1S/C27H26ClF3N6O2/c1-2-23-24(37-17-19(28)16-33-26(37)34-23)25(38)32-15-18-3-5-20(6-4-18)35-11-13-36(14-12-35)21-7-9-22(10-8-21)39-27(29,30)31/h3-10,16-17H,2,11-15H2,1H3,(H,32,38)
• InChIKey: PDEOCQNLYPBOCA-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.99
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?

The IUPAC name of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (CID 135193954) is 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?

The canonical SMILES for 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide is CCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1.

What is the InChIKey of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?

The InChIKey is PDEOCQNLYPBOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O2/c1-2-23-24(37-17-19(28)16-33-26(37)34-23)25(38)32-15-18-3-5-20(6-4-18)35-11-13-36(14-12-35)21-7-9-22(10-8-21)39-27(29,30)31/h3-10,16-17H,2,11-15H2,1H3,(H,32,38).

What are the key properties of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?

6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 558.99 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135193954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).