4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine

C22H20F3N3O3S2 — CID 91495089

IUPAC4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine
SMILES[H]/N=C(/C/C(=N\c1ccccc1OC)c1cc(-c2cnc(S(C)(=O)=O)c(C)c2)cs1)C(F)(F)F
InChIInChI=1S/C22H20F3N3O3S2/c1-13-8-14(11-27-21(13)33(3,29)30)15-9-19(32-12-15)17(10-20(26)22(23,24)25)28-16-6-4-5-7-18(16)31-2/h4-9,11-12,26H,10H2,1-3H3/b26-20-,28-17+
InChIKeyWWBSZLCJTNCILH-QQIPRNIJSA-N
MW495.55 g/mol
LogP5.62
Rot. Bonds7

About 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine

4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine (PubChem CID 91495089) has the molecular formula C22H20F3N3O3S2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine
PubChem CID91495089
Molecular FormulaC22H20F3N3O3S2
Molecular Weight495.55 g/mol
Exact Mass495.09
IUPAC Name4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine
SMILES[H]/N=C(/C/C(=N\c1ccccc1OC)c1cc(-c2cnc(S(C)(=O)=O)c(C)c2)cs1)C(F)(F)F
InChIInChI=1S/C22H20F3N3O3S2/c1-13-8-14(11-27-21(13)33(3,29)30)15-9-19(32-12-15)17(10-20(26)22(23,24)25)28-16-6-4-5-7-18(16)31-2/h4-9,11-12,26H,10H2,1-3H3/b26-20-,28-17+
InChIKeyWWBSZLCJTNCILH-QQIPRNIJSA-N
XLogP5.62
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine?
The IUPAC name of 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine (CID 91495089) is 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine.
What is the SMILES notation for 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine?
The canonical SMILES for 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine is [H]/N=C(/C/C(=N\c1ccccc1OC)c1cc(-c2cnc(S(C)(=O)=O)c(C)c2)cs1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine?
The InChIKey is WWBSZLCJTNCILH-QQIPRNIJSA-N. The full InChI is InChI=1S/C22H20F3N3O3S2/c1-13-8-14(11-27-21(13)33(3,29)30)15-9-19(32-12-15)17(10-20(26)22(23,24)25)28-16-6-4-5-7-18(16)31-2/h4-9,11-12,26H,10H2,1-3H3/b26-20-,28-17+.
What are the key properties of 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine?
4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine has a molecular weight of 495.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]butane-1,3-diimine is sourced from PubChem (CID 91495089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).