2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine

C41H50F7N7O4S2 — CID 162205015

IUPAC2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine
SMILESCc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C(F)(F)F.Cc1nc(N2CCN(c3cccc(S(C)(=O)=O)c3)C[C@H]2C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C21H26F3N3O2S.C20H24F4N4O2S/c1-14(2)19-13-26(16-6-5-7-17(12-16)30(4,28)29)10-11-27(19)20-9-8-18(15(3)25-20)21(22,23)24;1-12(2)16-11-27(14-5-6-15(21)17(9-14)31(4,29)30)7-8-28(16)19-25-10-13(3)18(26-19)20(22,23)24/h5-9,12,14,19H,10-11,13H2,1-4H3;5-6,9-10,12,16H,7-8,11H2,1-4H3/t19-;16-/m00/s1
InChIKeyZSBQGNCCBBACBZ-NFHJCDCDSA-N
MW902.02 g/mol
LogP7.86
Rot. Bonds8

About 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine

2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine (PubChem CID 162205015) has the molecular formula C41H50F7N7O4S2 and a molecular weight of 902.02 g/mol. Its IUPAC name is 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine.

Molecular Properties

Compound Name2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine
PubChem CID162205015
Molecular FormulaC41H50F7N7O4S2
Molecular Weight902.02 g/mol
Exact Mass901.33
IUPAC Name2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine
SMILESCc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C(F)(F)F.Cc1nc(N2CCN(c3cccc(S(C)(=O)=O)c3)C[C@H]2C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C21H26F3N3O2S.C20H24F4N4O2S/c1-14(2)19-13-26(16-6-5-7-17(12-16)30(4,28)29)10-11-27(19)20-9-8-18(15(3)25-20)21(22,23)24;1-12(2)16-11-27(14-5-6-15(21)17(9-14)31(4,29)30)7-8-28(16)19-25-10-13(3)18(26-19)20(22,23)24/h5-9,12,14,19H,10-11,13H2,1-4H3;5-6,9-10,12,16H,7-8,11H2,1-4H3/t19-;16-/m00/s1
InChIKeyZSBQGNCCBBACBZ-NFHJCDCDSA-N
XLogP7.86
TPSA119.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.02
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine with MolForge

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Related Compounds

CID 118883427
CID 118883427
2-[4-(3-Methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 127049312
2-[(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 127049313
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-5-((methylthio)methyl)-4-(trifluoromethyl)pyrimidine
CID 137554498
3-[[4-[2-(4-Methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71456726
7-(3-methylsulfonylpyridin-2-yl)-2-propan-2-yl-N-[6-(trifluoromethyl)pyridin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972659
2-piperidin-1-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972767
2-(2-Fluoro-2-methylpropyl)-4-(4-fluoro-3-(methylsulfonyl)phenyl)-1-(5-(trifluoromethyl)pyridin-2-yl)piperazine
CID 118872098
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-5-((3-fluoroazetidin-1-yl)methyl)-4-(trifluoromethyl)pyrimidine
CID 118883453
(R)-(4-(3-isopropyl-4-(4-(trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)-2-(methylsulfonyl)phenyl)methanamine
CID 118883455
(R)-4-chloro-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 118883464
1-(2-((R)-4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl)ethan-1-ol
CID 118883478

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine?
The IUPAC name of 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine (CID 162205015) is 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine.
What is the SMILES notation for 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine?
The canonical SMILES for 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine is Cc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C(F)(F)F.Cc1nc(N2CCN(c3cccc(S(C)(=O)=O)c3)C[C@H]2C(C)C)ccc1C(F)(F)F.
What is the InChIKey of 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine?
The InChIKey is ZSBQGNCCBBACBZ-NFHJCDCDSA-N. The full InChI is InChI=1S/C21H26F3N3O2S.C20H24F4N4O2S/c1-14(2)19-13-26(16-6-5-7-17(12-16)30(4,28)29)10-11-27(19)20-9-8-18(15(3)25-20)21(22,23)24;1-12(2)16-11-27(14-5-6-15(21)17(9-14)31(4,29)30)7-8-28(16)19-25-10-13(3)18(26-19)20(22,23)24/h5-9,12,14,19H,10-11,13H2,1-4H3;5-6,9-10,12,16H,7-8,11H2,1-4H3/t19-;16-/m00/s1.
What are the key properties of 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine?
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine has a molecular weight of 902.02 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methyl-4-(trifluoromethyl)pyrimidine;(2R)-4-(3-methylsulfonylphenyl)-1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-2-propan-2-ylpiperazine is sourced from PubChem (CID 162205015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).