[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate

C23H25F3N2O5S — CID 155514624

IUPAC[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
SMILESO=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C23H25F3N2O5S/c24-23(25,26)33-20-6-4-17(5-7-20)18-8-10-28(11-9-18)22(29)32-21-3-1-2-19(16-21)27-12-14-34(30,31)15-13-27/h1-7,16,18H,8-15H2
InChIKeyARRTYWASSCXELN-UHFFFAOYSA-N
MW498.52 g/mol
LogP4.20
Rot. Bonds4

About [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate

[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate (PubChem CID 155514624) has the molecular formula C23H25F3N2O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
PubChem CID155514624
Molecular FormulaC23H25F3N2O5S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC Name[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
SMILESO=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C23H25F3N2O5S/c24-23(25,26)33-20-6-4-17(5-7-20)18-8-10-28(11-9-18)22(29)32-21-3-1-2-19(16-21)27-12-14-34(30,31)15-13-27/h1-7,16,18H,8-15H2
InChIKeyARRTYWASSCXELN-UHFFFAOYSA-N
XLogP4.20
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate (CID 155514624) is [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate is O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is ARRTYWASSCXELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5S/c24-23(25,26)33-20-6-4-17(5-7-20)18-8-10-28(11-9-18)22(29)32-21-3-1-2-19(16-21)27-12-14-34(30,31)15-13-27/h1-7,16,18H,8-15H2.
What are the key properties of [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 498.52 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl] 4-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 155514624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).