2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide

C26H23ClF4N4O2 — CID 59511623

About 2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide

2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide (PubChem CID 59511623) has the molecular formula C26H23ClF4N4O2 and a molecular weight of 534.94 g/mol. Its IUPAC name is 2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide
• PubChem CID: 59511623
• Molecular Formula: C26H23ClF4N4O2
• Molecular Weight: 534.94 g/mol
• Exact Mass: 534.14
• IUPAC Name: 2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide
• SMILES: O=C(Nc1ccc(F)cc1N1CCN(C/C=C/c2ccc(OC(F)(F)F)cc2)CC1)c1ccnc(Cl)c1
• InChI: InChI=1S/C26H23ClF4N4O2/c27-24-16-19(9-10-32-24)25(36)33-22-8-5-20(28)17-23(22)35-14-12-34(13-15-35)11-1-2-18-3-6-21(7-4-18)37-26(29,30)31/h1-10,16-17H,11-15H2,(H,33,36)/b2-1+
• InChIKey: IKCVYZKBAZWNJO-OWOJBTEDSA-N
• XLogP: 5.86
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.94
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide (CID 59511623) is 2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide is O=C(Nc1ccc(F)cc1N1CCN(C/C=C/c2ccc(OC(F)(F)F)cc2)CC1)c1ccnc(Cl)c1.

What is the InChIKey of 2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide?

The InChIKey is IKCVYZKBAZWNJO-OWOJBTEDSA-N. The full InChI is InChI=1S/C26H23ClF4N4O2/c27-24-16-19(9-10-32-24)25(36)33-22-8-5-20(28)17-23(22)35-14-12-34(13-15-35)11-1-2-18-3-6-21(7-4-18)37-26(29,30)31/h1-10,16-17H,11-15H2,(H,33,36)/b2-1+.

What are the key properties of 2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide?

2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 534.94 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-fluoro-2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 59511623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).