2-methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C26H28F3N3O3S2 — CID 59759378

IUPAC2-methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)cs1)C(=O)O
InChIInChI=1S/C26H28F3N3O3S2/c1-25(2,23(33)34)37-24-30-19(17-36-24)11-16-35-22-9-7-21(8-10-22)32-14-12-31(13-15-32)20-5-3-18(4-6-20)26(27,28)29/h3-10,17H,11-16H2,1-2H3,(H,33,34)
InChIKeyVWYWCVANOMDQHE-UHFFFAOYSA-N
MW551.66 g/mol
LogP6.07
Rot. Bonds9

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

2-methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 59759378) has the molecular formula C26H28F3N3O3S2 and a molecular weight of 551.66 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
PubChem CID59759378
Molecular FormulaC26H28F3N3O3S2
Molecular Weight551.66 g/mol
Exact Mass551.15
IUPAC Name2-methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)cs1)C(=O)O
InChIInChI=1S/C26H28F3N3O3S2/c1-25(2,23(33)34)37-24-30-19(17-36-24)11-16-35-22-9-7-21(8-10-22)32-14-12-31(13-15-32)20-5-3-18(4-6-20)26(27,28)29/h3-10,17H,11-16H2,1-2H3,(H,33,34)
InChIKeyVWYWCVANOMDQHE-UHFFFAOYSA-N
XLogP6.07
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 59759378) is 2-methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CC(C)(Sc1nc(CCOc2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)cs1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is VWYWCVANOMDQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3S2/c1-25(2,23(33)34)37-24-30-19(17-36-24)11-16-35-22-9-7-21(8-10-22)32-14-12-31(13-15-32)20-5-3-18(4-6-20)26(27,28)29/h3-10,17H,11-16H2,1-2H3,(H,33,34).
What are the key properties of 2-methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 551.66 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59759378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).