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

C20H24F4N4O2S — CID 118883496

IUPAC2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine
SMILESCc1nc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)ncc1C(F)(F)F
InChIInChI=1S/C20H24F4N4O2S/c1-12(2)17-11-27(14-5-6-16(21)18(9-14)31(4,29)30)7-8-28(17)19-25-10-15(13(3)26-19)20(22,23)24/h5-6,9-10,12,17H,7-8,11H2,1-4H3/t17-/m0/s1
InChIKeyDXEPMKDNFAOHFI-KRWDZBQOSA-N
MW460.50 g/mol
LogP3.70
Rot. Bonds4

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

2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine (PubChem CID 118883496) has the molecular formula C20H24F4N4O2S and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine
PubChem CID118883496
Molecular FormulaC20H24F4N4O2S
Molecular Weight460.50 g/mol
Exact Mass460.16
IUPAC Name2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine
SMILESCc1nc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)ncc1C(F)(F)F
InChIInChI=1S/C20H24F4N4O2S/c1-12(2)17-11-27(14-5-6-16(21)18(9-14)31(4,29)30)7-8-28(17)19-25-10-15(13(3)26-19)20(22,23)24/h5-6,9-10,12,17H,7-8,11H2,1-4H3/t17-/m0/s1
InChIKeyDXEPMKDNFAOHFI-KRWDZBQOSA-N
XLogP3.70
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-4-methyl-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine (CID 118883496) is 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine is Cc1nc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)ncc1C(F)(F)F.
What is the InChIKey of 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine?
The InChIKey is DXEPMKDNFAOHFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24F4N4O2S/c1-12(2)17-11-27(14-5-6-16(21)18(9-14)31(4,29)30)7-8-28(17)19-25-10-15(13(3)26-19)20(22,23)24/h5-6,9-10,12,17H,7-8,11H2,1-4H3/t17-/m0/s1.
What are the key properties of 2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine?
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine has a molecular weight of 460.50 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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]-4-methyl-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 118883496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).