methyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate

C22H26F3N3O3 — CID 25126125

IUPACmethyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1
InChIInChI=1S/C22H26F3N3O3/c1-28(13-21(30)31-2)20(29)11-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-12-19(27-26-18)22(23,24)25/h7-10,12,14-15H,3-6,11,13H2,1-2H3,(H,26,27)
InChIKeyIGXDXPKIEIUMRB-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.39
Rot. Bonds6

About methyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate

methyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate (PubChem CID 25126125) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is methyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate
PubChem CID25126125
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Namemethyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1
InChIInChI=1S/C22H26F3N3O3/c1-28(13-21(30)31-2)20(29)11-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-12-19(27-26-18)22(23,24)25/h7-10,12,14-15H,3-6,11,13H2,1-2H3,(H,26,27)
InChIKeyIGXDXPKIEIUMRB-UHFFFAOYSA-N
XLogP4.39
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate (CID 25126125) is methyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate is COC(=O)CN(C)C(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1.
What is the InChIKey of methyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate?
The InChIKey is IGXDXPKIEIUMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-28(13-21(30)31-2)20(29)11-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-12-19(27-26-18)22(23,24)25/h7-10,12,14-15H,3-6,11,13H2,1-2H3,(H,26,27).
What are the key properties of methyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate?
methyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate has a molecular weight of 437.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetate is sourced from PubChem (CID 25126125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).