[4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C22H23F3N2OS2 — CID 26787762

IUPAC[4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2SCCS2)cc1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F3N2OS2/c23-22(24,25)19-7-1-16(2-8-19)15-26-9-11-27(12-10-26)20(28)17-3-5-18(6-4-17)21-29-13-14-30-21/h1-8,21H,9-15H2
InChIKeyHJIMVGOAJMZNFO-UHFFFAOYSA-N
MW452.57 g/mol
LogP5.14
Rot. Bonds4

About [4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 26787762) has the molecular formula C22H23F3N2OS2 and a molecular weight of 452.57 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID26787762
Molecular FormulaC22H23F3N2OS2
Molecular Weight452.57 g/mol
Exact Mass452.12
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2SCCS2)cc1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F3N2OS2/c23-22(24,25)19-7-1-16(2-8-19)15-26-9-11-27(12-10-26)20(28)17-3-5-18(6-4-17)21-29-13-14-30-21/h1-8,21H,9-15H2
InChIKeyHJIMVGOAJMZNFO-UHFFFAOYSA-N
XLogP5.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(4-ethylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55433059
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
N-cyclopropyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 17482943
2,3-dihydro-1H-inden-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 24515375
[4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63395121
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55361222
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
(4-morpholin-4-ylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 26467896
2-[4-[4-(1,3-dithiolan-2-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999412
[4-(piperidin-1-ylmethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24654694
thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386
[4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24610403

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 26787762) is [4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1ccc(C2SCCS2)cc1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is HJIMVGOAJMZNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2OS2/c23-22(24,25)19-7-1-16(2-8-19)15-26-9-11-27(12-10-26)20(28)17-3-5-18(6-4-17)21-29-13-14-30-21/h1-8,21H,9-15H2.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 452.57 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 26787762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).