(Z)-1,1,1-trifluoro-4-[2-[methyl(pyridin-4-ylmethyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine

C24H25F3N4O2S2 — CID 59632398

About (Z)-1,1,1-trifluoro-4-[2-[methyl(pyridin-4-ylmethyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine

(Z)-1,1,1-trifluoro-4-[2-[methyl(pyridin-4-ylmethyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine (PubChem CID 59632398) has the molecular formula C24H25F3N4O2S2 and a molecular weight of 522.62 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-[2-[methyl(pyridin-4-ylmethyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine.

Molecular Properties

• Compound Name: (Z)-1,1,1-trifluoro-4-[2-[methyl(pyridin-4-ylmethyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine
• PubChem CID: 59632398
• Molecular Formula: C24H25F3N4O2S2
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.14
• IUPAC Name: (Z)-1,1,1-trifluoro-4-[2-[methyl(pyridin-4-ylmethyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine
• SMILES: CN(CC/N=C(/C=C(\N)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)Cc1ccncc1
• InChI: InChI=1S/C24H25F3N4O2S2/c1-31(16-17-8-10-29-11-9-17)13-12-30-20(15-23(28)24(25,26)27)22-7-6-21(34-22)18-4-3-5-19(14-18)35(2,32)33/h3-11,14-15H,12-13,16,28H2,1-2H3/b23-15-,30-20-
• InChIKey: XAAYLUSVLGHVCK-IQOLUYHDSA-N
• XLogP: 4.54
• TPSA: 88.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-[2-[methyl(pyridin-4-ylmethyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine?

The IUPAC name of (Z)-1,1,1-trifluoro-4-[2-[methyl(pyridin-4-ylmethyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine (CID 59632398) is (Z)-1,1,1-trifluoro-4-[2-[methyl(pyridin-4-ylmethyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine.

What is the SMILES notation for (Z)-1,1,1-trifluoro-4-[2-[methyl(pyridin-4-ylmethyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine?

The canonical SMILES for (Z)-1,1,1-trifluoro-4-[2-[methyl(pyridin-4-ylmethyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine is CN(CC/N=C(/C=C(\N)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)Cc1ccncc1.

What is the InChIKey of (Z)-1,1,1-trifluoro-4-[2-[methyl(pyridin-4-ylmethyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine?

The InChIKey is XAAYLUSVLGHVCK-IQOLUYHDSA-N. The full InChI is InChI=1S/C24H25F3N4O2S2/c1-31(16-17-8-10-29-11-9-17)13-12-30-20(15-23(28)24(25,26)27)22-7-6-21(34-22)18-4-3-5-19(14-18)35(2,32)33/h3-11,14-15H,12-13,16,28H2,1-2H3/b23-15-,30-20-.

What are the key properties of (Z)-1,1,1-trifluoro-4-[2-[methyl(pyridin-4-ylmethyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine?

(Z)-1,1,1-trifluoro-4-[2-[methyl(pyridin-4-ylmethyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine has a molecular weight of 522.62 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1,1,1-trifluoro-4-[2-[methyl(pyridin-4-ylmethyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine is sourced from PubChem (CID 59632398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).