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

C27H26ClF4N5O2 — CID 166165701

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

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 166165701) has the molecular formula C27H26ClF4N5O2 and a molecular weight of 563.98 g/mol. Its IUPAC name is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
• PubChem CID: 166165701
• Molecular Formula: C27H26ClF4N5O2
• Molecular Weight: 563.98 g/mol
• Exact Mass: 563.17
• IUPAC Name: N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
• SMILES: CN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNC(C(F)(F)F)C4)c3)c2O)cc1Cl
• InChI: InChI=1S/C27H26ClF4N5O2/c1-35(2)9-10-37(16-38)23-4-3-17(11-22(23)28)20-13-19(29)14-21(26(20)39)18-5-6-34-25(12-18)36-8-7-33-24(15-36)27(30,31)32/h3-6,9-14,16,24,33,39H,7-8,15H2,1-2H3/b10-9-
• InChIKey: AEWUGGMFNQCTOU-KTKRTIGZSA-N
• XLogP: 5.25
• TPSA: 71.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.98
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 166165701) is N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

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

The canonical SMILES for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is CN(C)/C=C\N(C=O)c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNC(C(F)(F)F)C4)c3)c2O)cc1Cl.

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

The InChIKey is AEWUGGMFNQCTOU-KTKRTIGZSA-N. The full InChI is InChI=1S/C27H26ClF4N5O2/c1-35(2)9-10-37(16-38)23-4-3-17(11-22(23)28)20-13-19(29)14-21(26(20)39)18-5-6-34-25(12-18)36-8-7-33-24(15-36)27(30,31)32/h3-6,9-14,16,24,33,39H,7-8,15H2,1-2H3/b10-9-.

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

N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 563.98 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[3-(trifluoromethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 166165701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).