2,3-bis(ethenyl)-1-phenyl-4-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]methyl]cyclohex-2-ene-1-carboxylic acid

C37H37F3N2O3 — CID 162584570

About 2,3-bis(ethenyl)-1-phenyl-4-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]methyl]cyclohex-2-ene-1-carboxylic acid

2,3-bis(ethenyl)-1-phenyl-4-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]methyl]cyclohex-2-ene-1-carboxylic acid (PubChem CID 162584570) has the molecular formula C37H37F3N2O3 and a molecular weight of 614.71 g/mol. Its IUPAC name is 2,3-bis(ethenyl)-1-phenyl-4-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]methyl]cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 2,3-bis(ethenyl)-1-phenyl-4-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]methyl]cyclohex-2-ene-1-carboxylic acid
• PubChem CID: 162584570
• Molecular Formula: C37H37F3N2O3
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.28
• IUPAC Name: 2,3-bis(ethenyl)-1-phenyl-4-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]methyl]cyclohex-2-ene-1-carboxylic acid
• SMILES: C=CC1=C(C=C)C(C(=O)O)(c2ccccc2)CCC1CN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C37H37F3N2O3/c1-3-30-26(18-21-36(35(44)45,33(30)4-2)27-10-6-5-7-11-27)24-42-22-19-29(20-23-42)41-34(43)32-13-9-8-12-31(32)25-14-16-28(17-15-25)37(38,39)40/h3-17,26,29H,1-2,18-24H2,(H,41,43)(H,44,45)
• InChIKey: WVMKTLUHMUDTEY-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(ethenyl)-1-phenyl-4-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]methyl]cyclohex-2-ene-1-carboxylic acid?

The IUPAC name of 2,3-bis(ethenyl)-1-phenyl-4-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]methyl]cyclohex-2-ene-1-carboxylic acid (CID 162584570) is 2,3-bis(ethenyl)-1-phenyl-4-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]methyl]cyclohex-2-ene-1-carboxylic acid.

What is the SMILES notation for 2,3-bis(ethenyl)-1-phenyl-4-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]methyl]cyclohex-2-ene-1-carboxylic acid?

The canonical SMILES for 2,3-bis(ethenyl)-1-phenyl-4-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]methyl]cyclohex-2-ene-1-carboxylic acid is C=CC1=C(C=C)C(C(=O)O)(c2ccccc2)CCC1CN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of 2,3-bis(ethenyl)-1-phenyl-4-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]methyl]cyclohex-2-ene-1-carboxylic acid?

The InChIKey is WVMKTLUHMUDTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N2O3/c1-3-30-26(18-21-36(35(44)45,33(30)4-2)27-10-6-5-7-11-27)24-42-22-19-29(20-23-42)41-34(43)32-13-9-8-12-31(32)25-14-16-28(17-15-25)37(38,39)40/h3-17,26,29H,1-2,18-24H2,(H,41,43)(H,44,45).

What are the key properties of 2,3-bis(ethenyl)-1-phenyl-4-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]methyl]cyclohex-2-ene-1-carboxylic acid?

2,3-bis(ethenyl)-1-phenyl-4-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]methyl]cyclohex-2-ene-1-carboxylic acid has a molecular weight of 614.71 g/mol, XLogP of 7.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis(ethenyl)-1-phenyl-4-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]methyl]cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 162584570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).