N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine

C22H26F3N3O2S2 — CID 91423576

About N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine

N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine (PubChem CID 91423576) has the molecular formula C22H26F3N3O2S2 and a molecular weight of 485.60 g/mol. Its IUPAC name is N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine.

Molecular Properties

• Compound Name: N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine
• PubChem CID: 91423576
• Molecular Formula: C22H26F3N3O2S2
• Molecular Weight: 485.60 g/mol
• Exact Mass: 485.14
• IUPAC Name: N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine
• SMILES: [H]/N=C(/C/C(=N\CCNC1CCCC1)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N3O2S2/c1-32(29,30)17-8-4-5-15(13-17)19-9-10-20(31-19)18(14-21(26)22(23,24)25)28-12-11-27-16-6-2-3-7-16/h4-5,8-10,13,16,26-27H,2-3,6-7,11-12,14H2,1H3/b26-21-,28-18+
• InChIKey: BYCMGBIUIYJXSI-XHUVJEIGSA-N
• XLogP: 5.11
• TPSA: 82.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine?

The IUPAC name of N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine (CID 91423576) is N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine.

What is the SMILES notation for N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine?

The canonical SMILES for N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine is [H]/N=C(/C/C(=N\CCNC1CCCC1)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)C(F)(F)F.

What is the InChIKey of N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine?

The InChIKey is BYCMGBIUIYJXSI-XHUVJEIGSA-N. The full InChI is InChI=1S/C22H26F3N3O2S2/c1-32(29,30)17-8-4-5-15(13-17)19-9-10-20(31-19)18(14-21(26)22(23,24)25)28-12-11-27-16-6-2-3-7-16/h4-5,8-10,13,16,26-27H,2-3,6-7,11-12,14H2,1H3/b26-21-,28-18+.

What are the key properties of N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine?

N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine has a molecular weight of 485.60 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine is sourced from PubChem (CID 91423576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).