(1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone

C20H21F4N3O4S — CID 91669191

IUPAC(1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H21F4N3O4S/c21-15-3-1-13(2-4-15)16-12-26(18-11-17(31-25-18)20(22,23)24)7-8-27(16)19(28)14-5-9-32(29,30)10-6-14/h1-4,11,14,16H,5-10,12H2/t16-/m0/s1
InChIKeyYJCNKBVYLICZDT-INIZCTEOSA-N
MW475.46 g/mol
LogP3.05
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone (PubChem CID 91669191) has the molecular formula C20H21F4N3O4S and a molecular weight of 475.46 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone
PubChem CID91669191
Molecular FormulaC20H21F4N3O4S
Molecular Weight475.46 g/mol
Exact Mass475.12
IUPAC Name(1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H21F4N3O4S/c21-15-3-1-13(2-4-15)16-12-26(18-11-17(31-25-18)20(22,23)24)7-8-27(16)19(28)14-5-9-32(29,30)10-6-14/h1-4,11,14,16H,5-10,12H2/t16-/m0/s1
InChIKeyYJCNKBVYLICZDT-INIZCTEOSA-N
XLogP3.05
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone (CID 91669191) is (1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cc(C(F)(F)F)on2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone?
The InChIKey is YJCNKBVYLICZDT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21F4N3O4S/c21-15-3-1-13(2-4-15)16-12-26(18-11-17(31-25-18)20(22,23)24)7-8-27(16)19(28)14-5-9-32(29,30)10-6-14/h1-4,11,14,16H,5-10,12H2/t16-/m0/s1.
What are the key properties of (1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone has a molecular weight of 475.46 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 91669191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).