1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid

C54H52F12N6O6S — CID 87973790

About 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid

1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 87973790) has the molecular formula C54H52F12N6O6S and a molecular weight of 1141.09 g/mol. Its IUPAC name is 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid
• PubChem CID: 87973790
• Molecular Formula: C54H52F12N6O6S
• Molecular Weight: 1141.09 g/mol
• Exact Mass: 1140.35
• IUPAC Name: 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(c2cccc(-c3cc(Sc4cc(-c5cccc(N6CCC(C(=O)O)CC6)c5)c(/C=C/C(=O)N5CCNCC5)c(C(F)(F)F)c4C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c3/C=C/C(=O)N3CCNCC3)c2)CC1
• InChI: InChI=1S/C54H52F12N6O6S/c55-51(56,57)45-37(7-9-43(73)71-23-15-67-16-24-71)39(33-3-1-5-35(27-33)69-19-11-31(12-20-69)49(75)76)29-41(47(45)53(61,62)63)79-42-30-40(34-4-2-6-36(28-34)70-21-13-32(14-22-70)50(77)78)38(8-10-44(74)72-25-17-68-18-26-72)46(52(58,59)60)48(42)54(64,65)66/h1-10,27-32,67-68H,11-26H2,(H,75,76)(H,77,78)/b9-7+,10-8+
• InChIKey: PHFJMGOTZGJLHV-FIFLTTCUSA-N
• XLogP: 10.74
• TPSA: 145.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.09
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid (CID 87973790) is 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cccc(-c3cc(Sc4cc(-c5cccc(N6CCC(C(=O)O)CC6)c5)c(/C=C/C(=O)N5CCNCC5)c(C(F)(F)F)c4C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c3/C=C/C(=O)N3CCNCC3)c2)CC1.

What is the InChIKey of 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid?

The InChIKey is PHFJMGOTZGJLHV-FIFLTTCUSA-N. The full InChI is InChI=1S/C54H52F12N6O6S/c55-51(56,57)45-37(7-9-43(73)71-23-15-67-16-24-71)39(33-3-1-5-35(27-33)69-19-11-31(12-20-69)49(75)76)29-41(47(45)53(61,62)63)79-42-30-40(34-4-2-6-36(28-34)70-21-13-32(14-22-70)50(77)78)38(8-10-44(74)72-25-17-68-18-26-72)46(52(58,59)60)48(42)54(64,65)66/h1-10,27-32,67-68H,11-26H2,(H,75,76)(H,77,78)/b9-7+,10-8+.

What are the key properties of 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid?

1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 1141.09 g/mol, XLogP of 10.74, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-4-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 87973790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).