bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride

C38H44Cl2F6N8O2S2 — CID 173237359

IUPACbis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride
SMILESCl.Cl.O=c1ccnc(SC/C=C/CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1.O=c1ccnc(SC/C=C/CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1
InChIInChI=1S/2C19H21F3N4OS.2ClH/c2*20-19(21,22)15-4-3-5-16(14-15)26-11-9-25(10-12-26)8-1-2-13-28-18-23-7-6-17(27)24-18;;/h2*1-7,14H,8-13H2,(H,23,24,27);2*1H/b2*2-1+;;
InChIKeyLWMPMEQCXYFRAR-WOGKQDBSSA-N
MW893.85 g/mol
LogP7.36
Rot. Bonds12

About bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride

bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride (PubChem CID 173237359) has the molecular formula C38H44Cl2F6N8O2S2 and a molecular weight of 893.85 g/mol. Its IUPAC name is bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride.

Molecular Properties

Compound Namebis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride
PubChem CID173237359
Molecular FormulaC38H44Cl2F6N8O2S2
Molecular Weight893.85 g/mol
Exact Mass892.23
IUPAC Namebis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride
SMILESCl.Cl.O=c1ccnc(SC/C=C/CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1.O=c1ccnc(SC/C=C/CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1
InChIInChI=1S/2C19H21F3N4OS.2ClH/c2*20-19(21,22)15-4-3-5-16(14-15)26-11-9-25(10-12-26)8-1-2-13-28-18-23-7-6-17(27)24-18;;/h2*1-7,14H,8-13H2,(H,23,24,27);2*1H/b2*2-1+;;
InChIKeyLWMPMEQCXYFRAR-WOGKQDBSSA-N
XLogP7.36
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.85
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
CID 91456404
4-methyl-5-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enylsulfanyl]-1,2,4-triazol-3-amine
CID 54071090
1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 77051345
4-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 135602314
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 135602312
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 18081601
2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
CID 22944048
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one
CID 23369442

Frequently Asked Questions

What is the IUPAC name of bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride?
The IUPAC name of bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride (CID 173237359) is bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride.
What is the SMILES notation for bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride?
The canonical SMILES for bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride is Cl.Cl.O=c1ccnc(SC/C=C/CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1.O=c1ccnc(SC/C=C/CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1.
What is the InChIKey of bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride?
The InChIKey is LWMPMEQCXYFRAR-WOGKQDBSSA-N. The full InChI is InChI=1S/2C19H21F3N4OS.2ClH/c2*20-19(21,22)15-4-3-5-16(14-15)26-11-9-25(10-12-26)8-1-2-13-28-18-23-7-6-17(27)24-18;;/h2*1-7,14H,8-13H2,(H,23,24,27);2*1H/b2*2-1+;;.
What are the key properties of bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride?
bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride has a molecular weight of 893.85 g/mol, XLogP of 7.36, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride is sourced from PubChem (CID 173237359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).