2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C22H22F3N3O2S2 — CID 59759100

IUPAC2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C22H22F3N3O2S2/c1-21(2,19(29)30)32-20-27-17(13-31-20)10-11-28(3)18-9-6-15(12-26-18)14-4-7-16(8-5-14)22(23,24)25/h4-9,12-13H,10-11H2,1-3H3,(H,29,30)
InChIKeyCQSWQUXJENEIEC-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.86
Rot. Bonds8

About 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 59759100) has the molecular formula C22H22F3N3O2S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID59759100
Molecular FormulaC22H22F3N3O2S2
Molecular Weight481.57 g/mol
Exact Mass481.11
IUPAC Name2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C22H22F3N3O2S2/c1-21(2,19(29)30)32-20-27-17(13-31-20)10-11-28(3)18-9-6-15(12-26-18)14-4-7-16(8-5-14)22(23,24)25/h4-9,12-13H,10-11H2,1-3H3,(H,29,30)
InChIKeyCQSWQUXJENEIEC-UHFFFAOYSA-N
XLogP5.86
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 59759100) is 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CN(CCc1csc(SC(C)(C)C(=O)O)n1)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is CQSWQUXJENEIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S2/c1-21(2,19(29)30)32-20-27-17(13-31-20)10-11-28(3)18-9-6-15(12-26-18)14-4-7-16(8-5-14)22(23,24)25/h4-9,12-13H,10-11H2,1-3H3,(H,29,30).
What are the key properties of 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 481.57 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-[methyl-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59759100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).