1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C21H18ClF3N4O2S — CID 1152682

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H18ClF3N4O2S/c22-14-3-5-15(6-4-14)28-7-9-29(10-8-28)19(30)13-32-20-26-16(17-2-1-11-31-17)12-18(27-20)21(23,24)25/h1-6,11-12H,7-10,13H2
InChIKeyGGHIPMWHBZRWTQ-UHFFFAOYSA-N
MW482.92 g/mol
LogP4.85
Rot. Bonds5

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 1152682) has the molecular formula C21H18ClF3N4O2S and a molecular weight of 482.92 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID1152682
Molecular FormulaC21H18ClF3N4O2S
Molecular Weight482.92 g/mol
Exact Mass482.08
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H18ClF3N4O2S/c22-14-3-5-15(6-4-14)28-7-9-29(10-8-28)19(30)13-32-20-26-16(17-2-1-11-31-17)12-18(27-20)21(23,24)25/h1-6,11-12H,7-10,13H2
InChIKeyGGHIPMWHBZRWTQ-UHFFFAOYSA-N
XLogP4.85
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dichlorophenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152502
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl chloride
CID 7017708
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 1146190
[4-(4-chlorophenyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanone
CID 46368133
(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 40591496
2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)-N-methylacetamide
CID 15996010
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 654534
N-(4-ethoxyphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152649
4-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-1-methylpyrazole-3-carboxylic acid
CID 19583085
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 3143650
N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 651896
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146207

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 1152682) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is GGHIPMWHBZRWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2S/c22-14-3-5-15(6-4-14)28-7-9-29(10-8-28)19(30)13-32-20-26-16(17-2-1-11-31-17)12-18(27-20)21(23,24)25/h1-6,11-12H,7-10,13H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 482.92 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 1152682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).