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

C16H12F6N2O3S — CID 87350419

IUPACmethyl 2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(N(C(=O)C(F)(F)F)c2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C16H12F6N2O3S/c1-8(12(25)27-2)9-3-5-10(6-4-9)24(13(26)16(20,21)22)14-23-11(7-28-14)15(17,18)19/h3-8H,1-2H3
InChIKeyJZIUZCQLVPPYEW-UHFFFAOYSA-N
MW426.34 g/mol
LogP4.67
Rot. Bonds4

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

methyl 2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate (PubChem CID 87350419) has the molecular formula C16H12F6N2O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is methyl 2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate
PubChem CID87350419
Molecular FormulaC16H12F6N2O3S
Molecular Weight426.34 g/mol
Exact Mass426.05
IUPAC Namemethyl 2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(N(C(=O)C(F)(F)F)c2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C16H12F6N2O3S/c1-8(12(25)27-2)9-3-5-10(6-4-9)24(13(26)16(20,21)22)14-23-11(7-28-14)15(17,18)19/h3-8H,1-2H3
InChIKeyJZIUZCQLVPPYEW-UHFFFAOYSA-N
XLogP4.67
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate?
The IUPAC name of methyl 2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate (CID 87350419) is 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-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate?
The canonical SMILES for methyl 2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate is COC(=O)C(C)c1ccc(N(C(=O)C(F)(F)F)c2nc(C(F)(F)F)cs2)cc1.
What is the InChIKey of methyl 2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate?
The InChIKey is JZIUZCQLVPPYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2O3S/c1-8(12(25)27-2)9-3-5-10(6-4-9)24(13(26)16(20,21)22)14-23-11(7-28-14)15(17,18)19/h3-8H,1-2H3.
What are the key properties of methyl 2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate?
methyl 2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate has a molecular weight of 426.34 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate is sourced from PubChem (CID 87350419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).