4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine

C21H18F3N3O2S2 — CID 90945044

IUPAC4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine
SMILES[H]/N=C(\C/C(=N/Cc1ccccn1)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C21H18F3N3O2S2/c1-31(28,29)16-7-4-5-14(11-16)18-8-9-19(30-18)17(25)12-20(21(22,23)24)27-13-15-6-2-3-10-26-15/h2-11,25H,12-13H2,1H3/b25-17+,27-20-
InChIKeyQIDCOADPKQIZBA-LWCBYISTSA-N
MW465.52 g/mol
LogP5.18
Rot. Bonds7

About 4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine

4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine (PubChem CID 90945044) has the molecular formula C21H18F3N3O2S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine
PubChem CID90945044
Molecular FormulaC21H18F3N3O2S2
Molecular Weight465.52 g/mol
Exact Mass465.08
IUPAC Name4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine
SMILES[H]/N=C(\C/C(=N/Cc1ccccn1)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C21H18F3N3O2S2/c1-31(28,29)16-7-4-5-14(11-16)18-8-9-19(30-18)17(25)12-20(21(22,23)24)27-13-15-6-2-3-10-26-15/h2-11,25H,12-13H2,1H3/b25-17+,27-20-
InChIKeyQIDCOADPKQIZBA-LWCBYISTSA-N
XLogP5.18
TPSA83.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine?
The IUPAC name of 4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine (CID 90945044) is 4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine.
What is the SMILES notation for 4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine?
The canonical SMILES for 4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine is [H]/N=C(\C/C(=N/Cc1ccccn1)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.
What is the InChIKey of 4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine?
The InChIKey is QIDCOADPKQIZBA-LWCBYISTSA-N. The full InChI is InChI=1S/C21H18F3N3O2S2/c1-31(28,29)16-7-4-5-14(11-16)18-8-9-19(30-18)17(25)12-20(21(22,23)24)27-13-15-6-2-3-10-26-15/h2-11,25H,12-13H2,1H3/b25-17+,27-20-.
What are the key properties of 4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine?
4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine has a molecular weight of 465.52 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-N-(pyridin-2-ylmethyl)butane-1,3-diimine is sourced from PubChem (CID 90945044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).