tert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C22H29F3N2O5S — CID 118013210

IUPACtert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCS(=O)(=O)CC2)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H29F3N2O5S/c1-21(2,3)32-20(29)26-9-10-27(19(28)15-7-11-33(30,31)12-8-15)18(14-26)16-5-4-6-17(13-16)22(23,24)25/h4-6,13,15,18H,7-12,14H2,1-3H3
InChIKeyILSKYWGWZXBVET-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.65
Rot. Bonds2

About tert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 118013210) has the molecular formula C22H29F3N2O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is tert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID118013210
Molecular FormulaC22H29F3N2O5S
Molecular Weight490.54 g/mol
Exact Mass490.17
IUPAC Nametert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCS(=O)(=O)CC2)C(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H29F3N2O5S/c1-21(2,3)32-20(29)26-9-10-27(19(28)15-7-11-33(30,31)12-8-15)18(14-26)16-5-4-6-17(13-16)22(23,24)25/h4-6,13,15,18H,7-12,14H2,1-3H3
InChIKeyILSKYWGWZXBVET-UHFFFAOYSA-N
XLogP3.65
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 118013210) is tert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2CCS(=O)(=O)CC2)C(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is ILSKYWGWZXBVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O5S/c1-21(2,3)32-20(29)26-9-10-27(19(28)15-7-11-33(30,31)12-8-15)18(14-26)16-5-4-6-17(13-16)22(23,24)25/h4-6,13,15,18H,7-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,1-dioxothiane-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118013210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).