tert-butyl 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate

C28H34F3NO5S — CID 68859896

IUPACtert-butyl 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C1CCc2cc(SC(C)(C)C(=O)OC(C)(C)C)ccc2C1
InChIInChI=1S/C28H34F3NO5S/c1-7-32(25(34)35-21-11-13-22(14-12-21)36-28(29,30)31)20-10-8-19-17-23(15-9-18(19)16-20)38-27(5,6)24(33)37-26(2,3)4/h9,11-15,17,20H,7-8,10,16H2,1-6H3
InChIKeyOORFNPXKZQFQIB-UHFFFAOYSA-N
MW553.64 g/mol
LogP7.18
Rot. Bonds7

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

tert-butyl 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 68859896) has the molecular formula C28H34F3NO5S and a molecular weight of 553.64 g/mol. Its IUPAC name is tert-butyl 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate
PubChem CID68859896
Molecular FormulaC28H34F3NO5S
Molecular Weight553.64 g/mol
Exact Mass553.21
IUPAC Nametert-butyl 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C1CCc2cc(SC(C)(C)C(=O)OC(C)(C)C)ccc2C1
InChIInChI=1S/C28H34F3NO5S/c1-7-32(25(34)35-21-11-13-22(14-12-21)36-28(29,30)31)20-10-8-19-17-23(15-9-18(19)16-20)38-27(5,6)24(33)37-26(2,3)4/h9,11-15,17,20H,7-8,10,16H2,1-6H3
InChIKeyOORFNPXKZQFQIB-UHFFFAOYSA-N
XLogP7.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate (CID 68859896) is tert-butyl 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate is CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C1CCc2cc(SC(C)(C)C(=O)OC(C)(C)C)ccc2C1.
What is the InChIKey of tert-butyl 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is OORFNPXKZQFQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3NO5S/c1-7-32(25(34)35-21-11-13-22(14-12-21)36-28(29,30)31)20-10-8-19-17-23(15-9-18(19)16-20)38-27(5,6)24(33)37-26(2,3)4/h9,11-15,17,20H,7-8,10,16H2,1-6H3.
What are the key properties of tert-butyl 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate?
tert-butyl 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 553.64 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 68859896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).