N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)piperazin-1-yl]-2-phenylacetamide

C27H31F6N5O — CID 22957283

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)piperazin-1-yl]-2-phenylacetamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)piperazin-1-yl]-2-phenylacetamide (PubChem CID 22957283) has the molecular formula C27H31F6N5O and a molecular weight of 555.57 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)piperazin-1-yl]-2-phenylacetamide
• PubChem CID: 22957283
• Molecular Formula: C27H31F6N5O
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.24
• IUPAC Name: N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)piperazin-1-yl]-2-phenylacetamide
• SMILES: CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCN(C2=NCCN2C)CC1
• InChI: InChI=1S/C27H31F6N5O/c1-35(10-8-19-16-21(26(28,29)30)18-22(17-19)27(31,32)33)24(39)23(20-6-4-3-5-7-20)37-12-14-38(15-13-37)25-34-9-11-36(25)2/h3-7,16-18,23H,8-15H2,1-2H3
• InChIKey: JQGRMUSWJAFYSB-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 42.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)piperazin-1-yl]-2-phenylacetamide?

The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)piperazin-1-yl]-2-phenylacetamide (CID 22957283) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)piperazin-1-yl]-2-phenylacetamide.

What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)piperazin-1-yl]-2-phenylacetamide?

The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)piperazin-1-yl]-2-phenylacetamide is CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCN(C2=NCCN2C)CC1.

What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)piperazin-1-yl]-2-phenylacetamide?

The InChIKey is JQGRMUSWJAFYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N5O/c1-35(10-8-19-16-21(26(28,29)30)18-22(17-19)27(31,32)33)24(39)23(20-6-4-3-5-7-20)37-12-14-38(15-13-37)25-34-9-11-36(25)2/h3-7,16-18,23H,8-15H2,1-2H3.

What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)piperazin-1-yl]-2-phenylacetamide?

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)piperazin-1-yl]-2-phenylacetamide has a molecular weight of 555.57 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 22957283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).