(2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C22H24F3N5O2S — CID 24866799

IUPAC(2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(S(C)(=O)=O)cc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H24F3N5O2S/c1-15-13-29(9-10-30(15)20-8-5-18(12-26-20)22(23,24)25)14-17-11-27-28-21(17)16-3-6-19(7-4-16)33(2,31)32/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,27,28)/t15-/m1/s1
InChIKeyUDQMPNROSTUYLG-OAHLLOKOSA-N
MW479.53 g/mol
LogP3.60
Rot. Bonds5

About (2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

(2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 24866799) has the molecular formula C22H24F3N5O2S and a molecular weight of 479.53 g/mol. Its IUPAC name is (2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name(2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID24866799
Molecular FormulaC22H24F3N5O2S
Molecular Weight479.53 g/mol
Exact Mass479.16
IUPAC Name(2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(S(C)(=O)=O)cc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H24F3N5O2S/c1-15-13-29(9-10-30(15)20-8-5-18(12-26-20)22(23,24)25)14-17-11-27-28-21(17)16-3-6-19(7-4-16)33(2,31)32/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,27,28)/t15-/m1/s1
InChIKeyUDQMPNROSTUYLG-OAHLLOKOSA-N
XLogP3.60
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of (2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 24866799) is (2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for (2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for (2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is C[C@@H]1CN(Cc2cn[nH]c2-c2ccc(S(C)(=O)=O)cc2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is UDQMPNROSTUYLG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24F3N5O2S/c1-15-13-29(9-10-30(15)20-8-5-18(12-26-20)22(23,24)25)14-17-11-27-28-21(17)16-3-6-19(7-4-16)33(2,31)32/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,27,28)/t15-/m1/s1.
What are the key properties of (2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
(2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 479.53 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[[5-(4-methylsulfonylphenyl)-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 24866799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).