N-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine

C24H25F3N4O2S2 — CID 91482033

IUPACN-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine
SMILES[H]/N=C(/C/C(=N\CCN(C)Cc1ccncc1)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)C(F)(F)F
InChIInChI=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/h3-11,14,28H,12-13,15-16H2,1-2H3/b28-23-,30-20+
InChIKeyPOILLTDJSKCCCL-RRHOXGMCSA-N
MW522.62 g/mol
LogP5.11
Rot. Bonds10

About N-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine

N-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine (PubChem CID 91482033) has the molecular formula C24H25F3N4O2S2 and a molecular weight of 522.62 g/mol. Its IUPAC name is N-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine.

Molecular Properties

Compound NameN-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine
PubChem CID91482033
Molecular FormulaC24H25F3N4O2S2
Molecular Weight522.62 g/mol
Exact Mass522.14
IUPAC NameN-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine
SMILES[H]/N=C(/C/C(=N\CCN(C)Cc1ccncc1)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)C(F)(F)F
InChIInChI=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/h3-11,14,28H,12-13,15-16H2,1-2H3/b28-23-,30-20+
InChIKeyPOILLTDJSKCCCL-RRHOXGMCSA-N
XLogP5.11
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 55.11
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 N-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine?
The IUPAC name of N-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine (CID 91482033) is N-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine.
What is the SMILES notation for N-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine?
The canonical SMILES for N-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine is [H]/N=C(/C/C(=N\CCN(C)Cc1ccncc1)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)C(F)(F)F.
What is the InChIKey of N-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine?
The InChIKey is POILLTDJSKCCCL-RRHOXGMCSA-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/h3-11,14,28H,12-13,15-16H2,1-2H3/b28-23-,30-20+.
What are the key properties of N-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine?
N-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine has a molecular weight of 522.62 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(pyridin-4-ylmethyl)-2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethanamine is sourced from PubChem (CID 91482033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).