methyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate

C20H23F3N4O4 — CID 166273049

IUPACmethyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(NC(=O)N2CCC(COc3ccccc3C(F)(F)F)CC2)nn1C
InChIInChI=1S/C20H23F3N4O4/c1-26-15(18(28)30-2)11-17(25-26)24-19(29)27-9-7-13(8-10-27)12-31-16-6-4-3-5-14(16)20(21,22)23/h3-6,11,13H,7-10,12H2,1-2H3,(H,24,25,29)
InChIKeyIXZHIKRVXREWSG-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.55
Rot. Bonds5

About methyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate

methyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate (PubChem CID 166273049) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is methyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate
PubChem CID166273049
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Namemethyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(NC(=O)N2CCC(COc3ccccc3C(F)(F)F)CC2)nn1C
InChIInChI=1S/C20H23F3N4O4/c1-26-15(18(28)30-2)11-17(25-26)24-19(29)27-9-7-13(8-10-27)12-31-16-6-4-3-5-14(16)20(21,22)23/h3-6,11,13H,7-10,12H2,1-2H3,(H,24,25,29)
InChIKeyIXZHIKRVXREWSG-UHFFFAOYSA-N
XLogP3.55
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate with MolForge

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Related Compounds

4-[(2-fluorophenoxy)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide
CID 154662325
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
oxiran-2-yl-[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 154880254
methyl 6-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyridine-2-carboxylate
CID 170364130
methyl 3-(cyclopropylmethoxy)-1-methylpyrazole-5-carboxylate
CID 146278831
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid
CID 59577070
N-(1-methyl-6-oxopyridazin-3-yl)-4-[2-(trifluoromethyl)anilino]piperidine-1-carboxamide
CID 154662277
2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-N-methoxy-2-oxoacetamide
CID 59577125
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 51586958
2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetamide
CID 70878278

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate (CID 166273049) is methyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate is COC(=O)c1cc(NC(=O)N2CCC(COc3ccccc3C(F)(F)F)CC2)nn1C.
What is the InChIKey of methyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate?
The InChIKey is IXZHIKRVXREWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O4/c1-26-15(18(28)30-2)11-17(25-26)24-19(29)27-9-7-13(8-10-27)12-31-16-6-4-3-5-14(16)20(21,22)23/h3-6,11,13H,7-10,12H2,1-2H3,(H,24,25,29).
What are the key properties of methyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate?
methyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate has a molecular weight of 440.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate is sourced from PubChem (CID 166273049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).