4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide

C18H25F3N2O2S — CID 162581346

IUPAC4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide
SMILESC/N=C/c1ccc(OC(CC(C)C)C(=O)NCCSC)cc1C(F)(F)F
InChIInChI=1S/C18H25F3N2O2S/c1-12(2)9-16(17(24)23-7-8-26-4)25-14-6-5-13(11-22-3)15(10-14)18(19,20)21/h5-6,10-12,16H,7-9H2,1-4H3,(H,23,24)/b22-11+
InChIKeySWXNLJHNDPXMRT-SSDVNMTOSA-N
MW390.47 g/mol
LogP4.03
Rot. Bonds9

About 4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide

4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide (PubChem CID 162581346) has the molecular formula C18H25F3N2O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide.

Molecular Properties

Compound Name4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide
PubChem CID162581346
Molecular FormulaC18H25F3N2O2S
Molecular Weight390.47 g/mol
Exact Mass390.16
IUPAC Name4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide
SMILESC/N=C/c1ccc(OC(CC(C)C)C(=O)NCCSC)cc1C(F)(F)F
InChIInChI=1S/C18H25F3N2O2S/c1-12(2)9-16(17(24)23-7-8-26-4)25-14-6-5-13(11-22-3)15(10-14)18(19,20)21/h5-6,10-12,16H,7-9H2,1-4H3,(H,23,24)/b22-11+
InChIKeySWXNLJHNDPXMRT-SSDVNMTOSA-N
XLogP4.03
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide?
The IUPAC name of 4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide (CID 162581346) is 4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide.
What is the SMILES notation for 4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide?
The canonical SMILES for 4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide is C/N=C/c1ccc(OC(CC(C)C)C(=O)NCCSC)cc1C(F)(F)F.
What is the InChIKey of 4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide?
The InChIKey is SWXNLJHNDPXMRT-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H25F3N2O2S/c1-12(2)9-16(17(24)23-7-8-26-4)25-14-6-5-13(11-22-3)15(10-14)18(19,20)21/h5-6,10-12,16H,7-9H2,1-4H3,(H,23,24)/b22-11+.
What are the key properties of 4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide?
4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide has a molecular weight of 390.47 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]-N-(2-methylsulfanylethyl)pentanamide is sourced from PubChem (CID 162581346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).