1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid

C26H26Cl2F3N3O3S2 — CID 163799972

About 1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid

1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid (PubChem CID 163799972) has the molecular formula C26H26Cl2F3N3O3S2 and a molecular weight of 620.55 g/mol. Its IUPAC name is 1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
• PubChem CID: 163799972
• Molecular Formula: C26H26Cl2F3N3O3S2
• Molecular Weight: 620.55 g/mol
• Exact Mass: 619.07
• IUPAC Name: 1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(c2cccc(Sc3ccc(C=CC(=O)N4CCN(SC(F)(F)F)CC4)c(Cl)c3Cl)c2)CC1
• InChI: InChI=1S/C26H26Cl2F3N3O3S2/c27-23-17(5-7-22(35)33-12-14-34(15-13-33)39-26(29,30)31)4-6-21(24(23)28)38-20-3-1-2-19(16-20)32-10-8-18(9-11-32)25(36)37/h1-7,16,18H,8-15H2,(H,36,37)
• InChIKey: NECQPYGGHONKSW-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.55
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid (CID 163799972) is 1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cccc(Sc3ccc(C=CC(=O)N4CCN(SC(F)(F)F)CC4)c(Cl)c3Cl)c2)CC1.

What is the InChIKey of 1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?

The InChIKey is NECQPYGGHONKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N3O3S2/c27-23-17(5-7-22(35)33-12-14-34(15-13-33)39-26(29,30)31)4-6-21(24(23)28)38-20-3-1-2-19(16-20)32-10-8-18(9-11-32)25(36)37/h1-7,16,18H,8-15H2,(H,36,37).

What are the key properties of 1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid?

1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid has a molecular weight of 620.55 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2,3-dichloro-4-[3-oxo-3-[4-(trifluoromethylsulfanyl)piperazin-1-yl]prop-1-enyl]phenyl]sulfanylphenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 163799972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).