[4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

C24H28F2N2O3S — CID 138726624

IUPAC[4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESCC(F)(F)c1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C24H28F2N2O3S/c1-24(25,26)20-7-9-21(10-8-20)27-13-14-28(22(17-27)18-5-3-2-4-6-18)23(29)19-11-15-32(30,31)16-12-19/h2-10,19,22H,11-17H2,1H3
InChIKeyDXQFQRLBXDRBLU-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.01
Rot. Bonds4

About [4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

[4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 138726624) has the molecular formula C24H28F2N2O3S and a molecular weight of 462.56 g/mol. Its IUPAC name is [4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID138726624
Molecular FormulaC24H28F2N2O3S
Molecular Weight462.56 g/mol
Exact Mass462.18
IUPAC Name[4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESCC(F)(F)c1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C24H28F2N2O3S/c1-24(25,26)20-7-9-21(10-8-20)27-13-14-28(22(17-27)18-5-3-2-4-6-18)23(29)19-11-15-32(30,31)16-12-19/h2-10,19,22H,11-17H2,1H3
InChIKeyDXQFQRLBXDRBLU-UHFFFAOYSA-N
XLogP4.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]methanone
CID 118013306
[4-(1,3-benzoxazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013367
(1,1-dioxothian-4-yl)-[4-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]methanone
CID 118013397
(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 118013358
[2-(3-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 159072296
(4-methyl-2-phenylpiperazin-1-yl)-(oxan-4-yl)methanone
CID 51251992
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 118013333
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]methanone
CID 118013362
[2-(3-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
CID 158135950
(1,1-dioxothian-4-yl)-[2-(2-methyl-2,3-dihydrothiophen-5-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 138726643
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 118013302
(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]piperazin-1-yl]methanone
CID 118013295

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 138726624) is [4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is CC(F)(F)c1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccccc3)C2)cc1.
What is the InChIKey of [4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is DXQFQRLBXDRBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O3S/c1-24(25,26)20-7-9-21(10-8-20)27-13-14-28(22(17-27)18-5-3-2-4-6-18)23(29)19-11-15-32(30,31)16-12-19/h2-10,19,22H,11-17H2,1H3.
What are the key properties of [4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 462.56 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,1-difluoroethyl)phenyl]-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 138726624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).