methyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate

C17H14F6N2O3S — CID 87374478

IUPACmethyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate
SMILESCOC(=O)C(C)(C)c1ccc(N(C(=O)C(F)(F)F)c2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C17H14F6N2O3S/c1-15(2,13(27)28-3)9-4-6-10(7-5-9)25(12(26)17(21,22)23)14-24-11(8-29-14)16(18,19)20/h4-8H,1-3H3
InChIKeySASBWQDXGGUBEO-UHFFFAOYSA-N
MW440.37 g/mol
LogP4.84
Rot. Bonds4

About methyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate

methyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate (PubChem CID 87374478) has the molecular formula C17H14F6N2O3S and a molecular weight of 440.37 g/mol. Its IUPAC name is methyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate
PubChem CID87374478
Molecular FormulaC17H14F6N2O3S
Molecular Weight440.37 g/mol
Exact Mass440.06
IUPAC Namemethyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate
SMILESCOC(=O)C(C)(C)c1ccc(N(C(=O)C(F)(F)F)c2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C17H14F6N2O3S/c1-15(2,13(27)28-3)9-4-6-10(7-5-9)25(12(26)17(21,22)23)14-24-11(8-29-14)16(18,19)20/h4-8H,1-3H3
InChIKeySASBWQDXGGUBEO-UHFFFAOYSA-N
XLogP4.84
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate?
The IUPAC name of methyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate (CID 87374478) is methyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate is COC(=O)C(C)(C)c1ccc(N(C(=O)C(F)(F)F)c2nc(C(F)(F)F)cs2)cc1.
What is the InChIKey of methyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate?
The InChIKey is SASBWQDXGGUBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O3S/c1-15(2,13(27)28-3)9-4-6-10(7-5-9)25(12(26)17(21,22)23)14-24-11(8-29-14)16(18,19)20/h4-8H,1-3H3.
What are the key properties of methyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate?
methyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate has a molecular weight of 440.37 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate is sourced from PubChem (CID 87374478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).