1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone

C24H21F5N4O3S — CID 118883434

IUPAC1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2c2ccc(F)cc2)nc1C(F)(F)F
InChIInChI=1S/C24H21F5N4O3S/c1-14(34)18-12-30-23(31-22(18)24(27,28)29)33-10-9-32(13-20(33)15-3-5-16(25)6-4-15)17-7-8-19(26)21(11-17)37(2,35)36/h3-8,11-12,20H,9-10,13H2,1-2H3/t20-/m0/s1
InChIKeyIVNMKTKQRQEZRZ-FQEVSTJZSA-N
MW540.51 g/mol
LogP4.45
Rot. Bonds5

About 1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone

1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (PubChem CID 118883434) has the molecular formula C24H21F5N4O3S and a molecular weight of 540.51 g/mol. Its IUPAC name is 1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
PubChem CID118883434
Molecular FormulaC24H21F5N4O3S
Molecular Weight540.51 g/mol
Exact Mass540.13
IUPAC Name1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2c2ccc(F)cc2)nc1C(F)(F)F
InChIInChI=1S/C24H21F5N4O3S/c1-14(34)18-12-30-23(31-22(18)24(27,28)29)33-10-9-32(13-20(33)15-3-5-16(25)6-4-15)17-7-8-19(26)21(11-17)37(2,35)36/h3-8,11-12,20H,9-10,13H2,1-2H3/t20-/m0/s1
InChIKeyIVNMKTKQRQEZRZ-FQEVSTJZSA-N
XLogP4.45
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 118883427
CID 118883427
1-(2-(1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)-4-(trifluoromethyl)pyrimidin-5-yl)ethanone
CID 71735986
2-[4-(3-Methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 127049312
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-5-((methylthio)methyl)-4-(trifluoromethyl)pyrimidine
CID 137554498
1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
CID 71736148
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-5-((3-fluoroazetidin-1-yl)methyl)-4-(trifluoromethyl)pyrimidine
CID 118883453
N-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methyl]acetamide
CID 118883457
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)pyrimidine
CID 118883496
(R)-2-(2-(4-fluorophenyl)-4-(3-(methylsulfonyl)phenyl)piperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 118883504
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 118883566
(R)-4-(3-isopropyl-4-(4-(trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)-2-(methylsulfonyl)benzamide
CID 137554394
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 137554397

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (CID 118883434) is 1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2c2ccc(F)cc2)nc1C(F)(F)F.
What is the InChIKey of 1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The InChIKey is IVNMKTKQRQEZRZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21F5N4O3S/c1-14(34)18-12-30-23(31-22(18)24(27,28)29)33-10-9-32(13-20(33)15-3-5-16(25)6-4-15)17-7-8-19(26)21(11-17)37(2,35)36/h3-8,11-12,20H,9-10,13H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone has a molecular weight of 540.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-(4-fluorophenyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 118883434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).