methyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate

C22H22F3N5O2 — CID 68974696

IUPACmethyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C22H22F3N5O2/c1-32-21(31)16-4-2-15(3-5-16)20-17(12-27-28-20)14-29-8-10-30(11-9-29)19-7-6-18(13-26-19)22(23,24)25/h2-7,12-13H,8-11,14H2,1H3,(H,27,28)
InChIKeyQMWZXILNMOPPPR-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.60
Rot. Bonds5

About methyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate

methyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate (PubChem CID 68974696) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is methyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate
PubChem CID68974696
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Namemethyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C22H22F3N5O2/c1-32-21(31)16-4-2-15(3-5-16)20-17(12-27-28-20)14-29-8-10-30(11-9-29)19-7-6-18(13-26-19)22(23,24)25/h2-7,12-13H,8-11,14H2,1H3,(H,27,28)
InChIKeyQMWZXILNMOPPPR-UHFFFAOYSA-N
XLogP3.60
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate (CID 68974696) is methyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate is COC(=O)c1ccc(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate?
The InChIKey is QMWZXILNMOPPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-32-21(31)16-4-2-15(3-5-16)20-17(12-27-28-20)14-29-8-10-30(11-9-29)19-7-6-18(13-26-19)22(23,24)25/h2-7,12-13H,8-11,14H2,1H3,(H,27,28).
What are the key properties of methyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate?
methyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate has a molecular weight of 445.45 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 methyl 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]benzoate is sourced from PubChem (CID 68974696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).