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

C37H49F6N5O — CID 22957278

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

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N,N'-dicyclohexyl-N-methylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide (PubChem CID 22957278) has the molecular formula C37H49F6N5O and a molecular weight of 693.82 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N,N'-dicyclohexyl-N-methylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N,N'-dicyclohexyl-N-methylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
• PubChem CID: 22957278
• Molecular Formula: C37H49F6N5O
• Molecular Weight: 693.82 g/mol
• Exact Mass: 693.38
• IUPAC Name: N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N,N'-dicyclohexyl-N-methylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
• SMILES: CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCN(/C(=N\C2CCCCC2)N(C)C2CCCCC2)CC1
• InChI: InChI=1S/C37H49F6N5O/c1-45(19-18-27-24-29(36(38,39)40)26-30(25-27)37(41,42)43)34(49)33(28-12-6-3-7-13-28)47-20-22-48(23-21-47)35(44-31-14-8-4-9-15-31)46(2)32-16-10-5-11-17-32/h3,6-7,12-13,24-26,31-33H,4-5,8-11,14-23H2,1-2H3/b44-35-
• InChIKey: KMCHHYRMLAZOAV-QJOMKUNGSA-N
• XLogP: 8.04
• TPSA: 42.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.82
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N,N'-dicyclohexyl-N-methylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide (CID 22957278) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N,N'-dicyclohexyl-N-methylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide.

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

The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N,N'-dicyclohexyl-N-methylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide is CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCN(/C(=N\C2CCCCC2)N(C)C2CCCCC2)CC1.

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

The InChIKey is KMCHHYRMLAZOAV-QJOMKUNGSA-N. The full InChI is InChI=1S/C37H49F6N5O/c1-45(19-18-27-24-29(36(38,39)40)26-30(25-27)37(41,42)43)34(49)33(28-12-6-3-7-13-28)47-20-22-48(23-21-47)35(44-31-14-8-4-9-15-31)46(2)32-16-10-5-11-17-32/h3,6-7,12-13,24-26,31-33H,4-5,8-11,14-23H2,1-2H3/b44-35-.

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

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N,N'-dicyclohexyl-N-methylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide has a molecular weight of 693.82 g/mol, XLogP of 8.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(N,N'-dicyclohexyl-N-methylcarbamimidoyl)piperazin-1-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 22957278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).