(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C20H24F3N3O2S — CID 118883555

IUPAC(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(C)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H24F3N3O2S/c1-14(2)18-13-25(16-5-4-6-17(11-16)29(3,27)28)9-10-26(18)19-8-7-15(12-24-19)20(21,22)23/h4-8,11-12,14,18H,9-10,13H2,1-3H3/t18-/m0/s1
InChIKeyLOLXQIJKVFWHMU-SFHVURJKSA-N
MW427.49 g/mol
LogP3.86
Rot. Bonds4

About (2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 118883555) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is (2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID118883555
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC Name(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC(C)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H24F3N3O2S/c1-14(2)18-13-25(16-5-4-6-17(11-16)29(3,27)28)9-10-26(18)19-8-7-15(12-24-19)20(21,22)23/h4-8,11-12,14,18H,9-10,13H2,1-3H3/t18-/m0/s1
InChIKeyLOLXQIJKVFWHMU-SFHVURJKSA-N
XLogP3.86
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of (2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 118883555) is (2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for (2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for (2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is CC(C)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is LOLXQIJKVFWHMU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c1-14(2)18-13-25(16-5-4-6-17(11-16)29(3,27)28)9-10-26(18)19-8-7-15(12-24-19)20(21,22)23/h4-8,11-12,14,18H,9-10,13H2,1-3H3/t18-/m0/s1.
What are the key properties of (2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
(2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 427.49 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-methylsulfonylphenyl)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 118883555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).