N-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide

C19H20F3N3O2S — CID 55861159

IUPACN-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide
SMILESCc1cc(CN(C)CC(=O)Nc2sccc2C#N)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C19H20F3N3O2S/c1-12-6-14(7-13(2)17(12)27-11-19(20,21)22)9-25(3)10-16(26)24-18-15(8-23)4-5-28-18/h4-7H,9-11H2,1-3H3,(H,24,26)
InChIKeySXWSWUBURYPXNU-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.25
Rot. Bonds7

About N-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide

N-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide (PubChem CID 55861159) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide
PubChem CID55861159
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide
SMILESCc1cc(CN(C)CC(=O)Nc2sccc2C#N)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C19H20F3N3O2S/c1-12-6-14(7-13(2)17(12)27-11-19(20,21)22)9-25(3)10-16(26)24-18-15(8-23)4-5-28-18/h4-7H,9-11H2,1-3H3,(H,24,26)
InChIKeySXWSWUBURYPXNU-UHFFFAOYSA-N
XLogP4.25
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide (CID 55861159) is N-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide is Cc1cc(CN(C)CC(=O)Nc2sccc2C#N)cc(C)c1OCC(F)(F)F.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide?
The InChIKey is SXWSWUBURYPXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-12-6-14(7-13(2)17(12)27-11-19(20,21)22)9-25(3)10-16(26)24-18-15(8-23)4-5-28-18/h4-7H,9-11H2,1-3H3,(H,24,26).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide?
N-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide has a molecular weight of 411.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide is sourced from PubChem (CID 55861159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).