methyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate

C22H24F2N2O4 — CID 86970755

IUPACmethyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3OC(F)F)C(C)C2)cc1
InChIInChI=1S/C22H24F2N2O4/c1-15-14-25(18-9-7-16(8-10-18)21(28)29-2)11-12-26(15)20(27)13-17-5-3-4-6-19(17)30-22(23)24/h3-10,15,22H,11-14H2,1-2H3
InChIKeyUIOUQEZDMUXATR-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.35
Rot. Bonds6

About methyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate

methyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate (PubChem CID 86970755) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is methyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate
PubChem CID86970755
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Namemethyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3OC(F)F)C(C)C2)cc1
InChIInChI=1S/C22H24F2N2O4/c1-15-14-25(18-9-7-16(8-10-18)21(28)29-2)11-12-26(15)20(27)13-17-5-3-4-6-19(17)30-22(23)24/h3-10,15,22H,11-14H2,1-2H3
InChIKeyUIOUQEZDMUXATR-UHFFFAOYSA-N
XLogP3.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3R)-3-methyl-4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]benzoate
CID 95595698
methyl 4-[(3R)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
CID 95299206
methyl 4-[(3S)-3-methyl-4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]benzoate
CID 95299207
methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate
CID 51104012
methyl 4-[3-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate
CID 51131028
methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078576
methyl 4-[4-(4-indazol-1-ylbenzoyl)-3-methylpiperazin-1-yl]benzoate
CID 166335484
methyl 4-[3-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]benzoate
CID 86876273
1-[2-[2-(difluoromethoxy)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354951
methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
CID 94800587
methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate
CID 124839911
1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid
CID 119166793

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate (CID 86970755) is methyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3OC(F)F)C(C)C2)cc1.
What is the InChIKey of methyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate?
The InChIKey is UIOUQEZDMUXATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O4/c1-15-14-25(18-9-7-16(8-10-18)21(28)29-2)11-12-26(15)20(27)13-17-5-3-4-6-19(17)30-22(23)24/h3-10,15,22H,11-14H2,1-2H3.
What are the key properties of methyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate?
methyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate has a molecular weight of 418.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-3-methylpiperazin-1-yl]benzoate is sourced from PubChem (CID 86970755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).