2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide

C18H22F3N3O2S — CID 55861170

IUPAC2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1cc(CN(C)CC(=O)N(C)c2nccs2)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C18H22F3N3O2S/c1-12-7-14(8-13(2)16(12)26-11-18(19,20)21)9-23(3)10-15(25)24(4)17-22-5-6-27-17/h5-8H,9-11H2,1-4H3
InChIKeyKGMMQETYXINMDR-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.80
Rot. Bonds7

About 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide

2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 55861170) has the molecular formula C18H22F3N3O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID55861170
Molecular FormulaC18H22F3N3O2S
Molecular Weight401.45 g/mol
Exact Mass401.14
IUPAC Name2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1cc(CN(C)CC(=O)N(C)c2nccs2)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C18H22F3N3O2S/c1-12-7-14(8-13(2)16(12)26-11-18(19,20)21)9-23(3)10-15(25)24(4)17-22-5-6-27-17/h5-8H,9-11H2,1-4H3
InChIKeyKGMMQETYXINMDR-UHFFFAOYSA-N
XLogP3.80
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide (CID 55861170) is 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide is Cc1cc(CN(C)CC(=O)N(C)c2nccs2)cc(C)c1OCC(F)(F)F.
What is the InChIKey of 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is KGMMQETYXINMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2S/c1-12-7-14(8-13(2)16(12)26-11-18(19,20)21)9-23(3)10-15(25)24(4)17-22-5-6-27-17/h5-8H,9-11H2,1-4H3.
What are the key properties of 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide?
2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 401.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-methyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 55861170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).