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

C20H24F4N4O3S — CID 118883429

IUPAC[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIInChI=1S/C20H24F4N4O3S/c1-12(2)16-10-27(14-4-5-15(21)17(8-14)32(3,30)31)6-7-28(16)19-25-9-13(11-29)18(26-19)20(22,23)24/h4-5,8-9,12,16,29H,6-7,10-11H2,1-3H3/t16-/m0/s1
InChIKeyQJGPMJDHZAMQSJ-INIZCTEOSA-N
MW476.50 g/mol
LogP2.88
Rot. Bonds5

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

[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol (PubChem CID 118883429) has the molecular formula C20H24F4N4O3S and a molecular weight of 476.50 g/mol. Its IUPAC name is [2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
PubChem CID118883429
Molecular FormulaC20H24F4N4O3S
Molecular Weight476.50 g/mol
Exact Mass476.15
IUPAC Name[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIInChI=1S/C20H24F4N4O3S/c1-12(2)16-10-27(14-4-5-15(21)17(8-14)32(3,30)31)6-7-28(16)19-25-9-13(11-29)18(26-19)20(22,23)24/h4-5,8-9,12,16,29H,6-7,10-11H2,1-3H3/t16-/m0/s1
InChIKeyQJGPMJDHZAMQSJ-INIZCTEOSA-N
XLogP2.88
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
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]-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The IUPAC name of [2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol (CID 118883429) is [2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol.
What is the SMILES notation for [2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The canonical SMILES for [2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol is CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1.
What is the InChIKey of [2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The InChIKey is QJGPMJDHZAMQSJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24F4N4O3S/c1-12(2)16-10-27(14-4-5-15(21)17(8-14)32(3,30)31)6-7-28(16)19-25-9-13(11-29)18(26-19)20(22,23)24/h4-5,8-9,12,16,29H,6-7,10-11H2,1-3H3/t16-/m0/s1.
What are the key properties of [2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol has a molecular weight of 476.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 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]-4-(trifluoromethyl)pyrimidin-5-yl]methanol is sourced from PubChem (CID 118883429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).