2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid

C24H26F3NO5S — CID 59693372

IUPAC2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C1CCc2cc(SC(C)(C)C(=O)O)ccc2C1
InChIInChI=1S/C24H26F3NO5S/c1-4-28(22(31)32-18-8-10-19(11-9-18)33-24(25,26)27)17-7-5-16-14-20(12-6-15(16)13-17)34-23(2,3)21(29)30/h6,8-12,14,17H,4-5,7,13H2,1-3H3,(H,29,30)
InChIKeyGQZIJJIBYDTACC-UHFFFAOYSA-N
MW497.54 g/mol
LogP5.92
Rot. Bonds7

About 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59693372) has the molecular formula C24H26F3NO5S and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59693372
Molecular FormulaC24H26F3NO5S
Molecular Weight497.54 g/mol
Exact Mass497.15
IUPAC Name2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C1CCc2cc(SC(C)(C)C(=O)O)ccc2C1
InChIInChI=1S/C24H26F3NO5S/c1-4-28(22(31)32-18-8-10-19(11-9-18)33-24(25,26)27)17-7-5-16-14-20(12-6-15(16)13-17)34-23(2,3)21(29)30/h6,8-12,14,17H,4-5,7,13H2,1-3H3,(H,29,30)
InChIKeyGQZIJJIBYDTACC-UHFFFAOYSA-N
XLogP5.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59693372) is 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C1CCc2cc(SC(C)(C)C(=O)O)ccc2C1.
What is the InChIKey of 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is GQZIJJIBYDTACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO5S/c1-4-28(22(31)32-18-8-10-19(11-9-18)33-24(25,26)27)17-7-5-16-14-20(12-6-15(16)13-17)34-23(2,3)21(29)30/h6,8-12,14,17H,4-5,7,13H2,1-3H3,(H,29,30).
What are the key properties of 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 497.54 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59693372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).