N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

C27H30ClFN4O2 — CID 166165684

About N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166165684) has the molecular formula C27H30ClFN4O2 and a molecular weight of 497.01 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
• PubChem CID: 166165684
• Molecular Formula: C27H30ClFN4O2
• Molecular Weight: 497.01 g/mol
• Exact Mass: 496.20
• IUPAC Name: N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
• SMILES: C=C/C(=C(\C=C)N1CCNCC1)c1cc(F)cc(-c2ccc(N(C=O)/C=C\N(C)C)c(Cl)c2)c1O
• InChI: InChI=1S/C27H30ClFN4O2/c1-5-21(25(6-2)32-11-9-30-10-12-32)23-17-20(29)16-22(27(23)35)19-7-8-26(24(28)15-19)33(18-34)14-13-31(3)4/h5-8,13-18,30,35H,1-2,9-12H2,3-4H3/b14-13-,25-21-
• InChIKey: BYEKBLAITUFDOF-BGGYPTOKSA-N
• XLogP: 4.84
• TPSA: 59.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.01
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166165684) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

What is the SMILES notation for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The canonical SMILES for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is C=C/C(=C(\C=C)N1CCNCC1)c1cc(F)cc(-c2ccc(N(C=O)/C=C\N(C)C)c(Cl)c2)c1O.

What is the InChIKey of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

The InChIKey is BYEKBLAITUFDOF-BGGYPTOKSA-N. The full InChI is InChI=1S/C27H30ClFN4O2/c1-5-21(25(6-2)32-11-9-30-10-12-32)23-17-20(29)16-22(27(23)35)19-7-8-26(24(28)15-19)33(18-34)14-13-31(3)4/h5-8,13-18,30,35H,1-2,9-12H2,3-4H3/b14-13-,25-21-.

What are the key properties of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 497.01 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[(3Z)-4-piperazin-1-ylhexa-1,3,5-trien-3-yl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166165684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).