1-[3-[5-[5-[3-[(3S)-3-carboxypiperidin-1-yl]phenyl]-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-3-carboxylic acid

C54H50F12N4O8S — CID 87973530

About 1-[3-[5-[5-[3-[(3S)-3-carboxypiperidin-1-yl]phenyl]-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-3-carboxylic acid

1-[3-[5-[5-[3-[(3S)-3-carboxypiperidin-1-yl]phenyl]-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-3-carboxylic acid (PubChem CID 87973530) has the molecular formula C54H50F12N4O8S and a molecular weight of 1143.06 g/mol. Its IUPAC name is 1-[3-[5-[5-[3-[(3S)-3-carboxypiperidin-1-yl]phenyl]-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[5-[5-[3-[(3S)-3-carboxypiperidin-1-yl]phenyl]-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-3-carboxylic acid
• PubChem CID: 87973530
• Molecular Formula: C54H50F12N4O8S
• Molecular Weight: 1143.06 g/mol
• Exact Mass: 1142.32
• IUPAC Name: 1-[3-[5-[5-[3-[(3S)-3-carboxypiperidin-1-yl]phenyl]-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-3-carboxylic acid
• SMILES: O=C(O)C1CCCN(c2cccc(-c3cc(Sc4cc(-c5cccc(N6CCC[C@H](C(=O)O)C6)c5)c(/C=C/C(=O)N5CCOCC5)c(C(F)(F)F)c4C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c3/C=C/C(=O)N3CCOCC3)c2)C1
• InChI: InChI=1S/C54H50F12N4O8S/c55-51(56,57)45-37(11-13-43(71)67-17-21-77-22-18-67)39(31-5-1-9-35(25-31)69-15-3-7-33(29-69)49(73)74)27-41(47(45)53(61,62)63)79-42-28-40(32-6-2-10-36(26-32)70-16-4-8-34(30-70)50(75)76)38(12-14-44(72)68-19-23-78-24-20-68)46(52(58,59)60)48(42)54(64,65)66/h1-2,5-6,9-14,25-28,33-34H,3-4,7-8,15-24,29-30H2,(H,73,74)(H,75,76)/b13-11+,14-12+/t33-,34?/m0/s1
• InChIKey: AAAGPFYMQLDDIO-BWEIELSUSA-N
• XLogP: 11.59
• TPSA: 140.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.06
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	2
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-[(3S)-3-carboxypiperidin-1-yl]phenyl]-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[3-[5-[5-[3-[(3S)-3-carboxypiperidin-1-yl]phenyl]-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-3-carboxylic acid (CID 87973530) is 1-[3-[5-[5-[3-[(3S)-3-carboxypiperidin-1-yl]phenyl]-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for 1-[3-[5-[5-[3-[(3S)-3-carboxypiperidin-1-yl]phenyl]-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2cccc(-c3cc(Sc4cc(-c5cccc(N6CCC[C@H](C(=O)O)C6)c5)c(/C=C/C(=O)N5CCOCC5)c(C(F)(F)F)c4C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c3/C=C/C(=O)N3CCOCC3)c2)C1.

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

The InChIKey is AAAGPFYMQLDDIO-BWEIELSUSA-N. The full InChI is InChI=1S/C54H50F12N4O8S/c55-51(56,57)45-37(11-13-43(71)67-17-21-77-22-18-67)39(31-5-1-9-35(25-31)69-15-3-7-33(29-69)49(73)74)27-41(47(45)53(61,62)63)79-42-28-40(32-6-2-10-36(26-32)70-16-4-8-34(30-70)50(75)76)38(12-14-44(72)68-19-23-78-24-20-68)46(52(58,59)60)48(42)54(64,65)66/h1-2,5-6,9-14,25-28,33-34H,3-4,7-8,15-24,29-30H2,(H,73,74)(H,75,76)/b13-11+,14-12+/t33-,34?/m0/s1.

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

1-[3-[5-[5-[3-[(3S)-3-carboxypiperidin-1-yl]phenyl]-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-3-carboxylic acid has a molecular weight of 1143.06 g/mol, XLogP of 11.59, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[5-[3-[(3S)-3-carboxypiperidin-1-yl]phenyl]-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-bis(trifluoromethyl)phenyl]phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 87973530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).