(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C22H23F4N3O3S — CID 118013273

IUPAC(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H23F4N3O3S/c23-18-4-1-15(2-5-18)19-14-28(20-6-3-17(13-27-20)22(24,25)26)9-10-29(19)21(30)16-7-11-33(31,32)12-8-16/h1-6,13,16,19H,7-12,14H2/t19-/m1/s1
InChIKeyRZBRCJKSIOFPRH-LJQANCHMSA-N
MW485.50 g/mol
LogP3.45
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 118013273) has the molecular formula C22H23F4N3O3S and a molecular weight of 485.50 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID118013273
Molecular FormulaC22H23F4N3O3S
Molecular Weight485.50 g/mol
Exact Mass485.14
IUPAC Name(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H23F4N3O3S/c23-18-4-1-15(2-5-18)19-14-28(20-6-3-17(13-27-20)22(24,25)26)9-10-29(19)21(30)16-7-11-33(31,32)12-8-16/h1-6,13,16,19H,7-12,14H2/t19-/m1/s1
InChIKeyRZBRCJKSIOFPRH-LJQANCHMSA-N
XLogP3.45
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 118013273) is (1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is RZBRCJKSIOFPRH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23F4N3O3S/c23-18-4-1-15(2-5-18)19-14-28(20-6-3-17(13-27-20)22(24,25)26)9-10-29(19)21(30)16-7-11-33(31,32)12-8-16/h1-6,13,16,19H,7-12,14H2/t19-/m1/s1.
What are the key properties of (1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 485.50 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118013273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).