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

C20H24F4N4O2S — CID 118872013

IUPAC2-[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)CC2C(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
InChIKeyDXEPMKDNFAOHFI-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.70
Rot. Bonds4

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

2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine (PubChem CID 118872013) has the molecular formula C20H24F4N4O2S and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine
PubChem CID118872013
Molecular FormulaC20H24F4N4O2S
Molecular Weight460.50 g/mol
Exact Mass460.16
IUPAC Name2-[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)CC2C(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
InChIKeyDXEPMKDNFAOHFI-UHFFFAOYSA-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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Related Compounds

2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine-4-carboxamide
CID 139556939
2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol
CID 130305010
1-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidin-5-yl]ethanone
CID 130304960
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
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-prop-1-en-2-ylpyrimidine
CID 130304962
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-5-carboxylic acid
CID 139556934
[4-[(3R)-4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methanol
CID 91827457
[4-[4-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methanol
CID 118872104
2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-(1-methoxyethyl)pyrimidine
CID 130305015
lithium;carbon dioxide;5-ethyl-2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine;2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methylpyrimidine-5-carboxylic acid;hydroxide
CID 157130503
5-[4-[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazin-1-yl]-2-fluoro-N-methylbenzenesulfonamide
CID 130308282
3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid
CID 139556885

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine (CID 118872013) is 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[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)CC2C(C)C)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine?
The InChIKey is DXEPMKDNFAOHFI-UHFFFAOYSA-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.
What are the key properties of 2-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine?
2-[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-[4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-methyl-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 118872013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).