2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

C23H20F4N4OS — CID 1146190

IUPAC2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H20F4N4OS/c24-17-8-6-16(7-9-17)19-14-20(23(25,26)27)29-22(28-19)33-15-21(32)31-12-10-30(11-13-31)18-4-2-1-3-5-18/h1-9,14H,10-13,15H2
InChIKeySDBQOJNEURWKSS-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.74
Rot. Bonds5

About 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 1146190) has the molecular formula C23H20F4N4OS and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID1146190
Molecular FormulaC23H20F4N4OS
Molecular Weight476.50 g/mol
Exact Mass476.13
IUPAC Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H20F4N4OS/c24-17-8-6-16(7-9-17)19-14-20(23(25,26)27)29-22(28-19)33-15-21(32)31-12-10-30(11-13-31)18-4-2-1-3-5-18/h1-9,14H,10-13,15H2
InChIKeySDBQOJNEURWKSS-UHFFFAOYSA-N
XLogP4.74
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146207
1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146196
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 3143650
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1152682
1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146103
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3144685
N,N-dimethyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 71296347
(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 40591496
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 51190704
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 3144696
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 1146210
1-(4-benzylpiperazin-1-yl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1152375

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (CID 1146190) is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is SDBQOJNEURWKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4OS/c24-17-8-6-16(7-9-17)19-14-20(23(25,26)27)29-22(28-19)33-15-21(32)31-12-10-30(11-13-31)18-4-2-1-3-5-18/h1-9,14H,10-13,15H2.
What are the key properties of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 476.50 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1146190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).