2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine

C21H26F4N4O3S — CID 118872138

IUPAC2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine
SMILESCOC(c1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1)C(F)(F)F
InChIInChI=1S/C21H26F4N4O3S/c1-13(2)17-12-28(15-5-6-16(22)18(9-15)33(4,30)31)7-8-29(17)20-26-10-14(11-27-20)19(32-3)21(23,24)25/h5-6,9-11,13,17,19H,7-8,12H2,1-4H3/t17-,19?/m0/s1
InChIKeyOBXLHEARDPFUMN-KKFHFHRHSA-N
MW490.52 g/mol
LogP3.62
Rot. Bonds6

About 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine

2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine (PubChem CID 118872138) has the molecular formula C21H26F4N4O3S and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine
PubChem CID118872138
Molecular FormulaC21H26F4N4O3S
Molecular Weight490.52 g/mol
Exact Mass490.17
IUPAC Name2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine
SMILESCOC(c1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1)C(F)(F)F
InChIInChI=1S/C21H26F4N4O3S/c1-13(2)17-12-28(15-5-6-16(22)18(9-15)33(4,30)31)7-8-29(17)20-26-10-14(11-27-20)19(32-3)21(23,24)25/h5-6,9-11,13,17,19H,7-8,12H2,1-4H3/t17-,19?/m0/s1
InChIKeyOBXLHEARDPFUMN-KKFHFHRHSA-N
XLogP3.62
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine?
The IUPAC name of 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine (CID 118872138) is 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine.
What is the SMILES notation for 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine?
The canonical SMILES for 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine is COC(c1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1)C(F)(F)F.
What is the InChIKey of 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine?
The InChIKey is OBXLHEARDPFUMN-KKFHFHRHSA-N. The full InChI is InChI=1S/C21H26F4N4O3S/c1-13(2)17-12-28(15-5-6-16(22)18(9-15)33(4,30)31)7-8-29(17)20-26-10-14(11-27-20)19(32-3)21(23,24)25/h5-6,9-11,13,17,19H,7-8,12H2,1-4H3/t17-,19?/m0/s1.
What are the key properties of 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine?
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine has a molecular weight of 490.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2,2,2-trifluoro-1-methoxyethyl)pyrimidine is sourced from PubChem (CID 118872138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).