8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C20H28F6N2O6S — CID 118746261

IUPAC8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCOCC2(CN(Cc3cccs3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O2S.2C2HF3O2/c1-14(2)18-6-7-19-13-16(12-18)11-17(5-8-20-16)10-15-4-3-9-21-15;2*3-2(4,5)1(6)7/h3-4,9,14H,5-8,10-13H2,1-2H3;2*(H,6,7)
InChIKeyBTNLVUOPHJWSTE-UHFFFAOYSA-N
MW538.51 g/mol
LogP3.33
Rot. Bonds3

About 8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746261) has the molecular formula C20H28F6N2O6S and a molecular weight of 538.51 g/mol. Its IUPAC name is 8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746261
Molecular FormulaC20H28F6N2O6S
Molecular Weight538.51 g/mol
Exact Mass538.16
IUPAC Name8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCOCC2(CN(Cc3cccs3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O2S.2C2HF3O2/c1-14(2)18-6-7-19-13-16(12-18)11-17(5-8-20-16)10-15-4-3-9-21-15;2*3-2(4,5)1(6)7/h3-4,9,14H,5-8,10-13H2,1-2H3;2*(H,6,7)
InChIKeyBTNLVUOPHJWSTE-UHFFFAOYSA-N
XLogP3.33
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 118746261) is 8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is CC(C)N1CCOCC2(CN(Cc3cccs3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BTNLVUOPHJWSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S.2C2HF3O2/c1-14(2)18-6-7-19-13-16(12-18)11-17(5-8-20-16)10-15-4-3-9-21-15;2*3-2(4,5)1(6)7/h3-4,9,14H,5-8,10-13H2,1-2H3;2*(H,6,7).
What are the key properties of 8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 538.51 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).