methyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate

C20H20F3N3O4 — CID 56576229

IUPACmethyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCCN(c3ncccc3C(F)(F)F)C2)c1O
InChIInChI=1S/C20H20F3N3O4/c1-30-19(29)13-6-2-8-15(16(13)27)25-18(28)12-5-4-10-26(11-12)17-14(20(21,22)23)7-3-9-24-17/h2-3,6-9,12,27H,4-5,10-11H2,1H3,(H,25,28)
InChIKeyCKWZMTNKMQUEAO-UHFFFAOYSA-N
MW423.39 g/mol
LogP3.45
Rot. Bonds4

About methyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate

methyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 56576229) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate
PubChem CID56576229
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Namemethyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCCN(c3ncccc3C(F)(F)F)C2)c1O
InChIInChI=1S/C20H20F3N3O4/c1-30-19(29)13-6-2-8-15(16(13)27)25-18(28)12-5-4-10-26(11-12)17-14(20(21,22)23)7-3-9-24-17/h2-3,6-9,12,27H,4-5,10-11H2,1H3,(H,25,28)
InChIKeyCKWZMTNKMQUEAO-UHFFFAOYSA-N
XLogP3.45
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate (CID 56576229) is methyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CCCN(c3ncccc3C(F)(F)F)C2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is CKWZMTNKMQUEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c1-30-19(29)13-6-2-8-15(16(13)27)25-18(28)12-5-4-10-26(11-12)17-14(20(21,22)23)7-3-9-24-17/h2-3,6-9,12,27H,4-5,10-11H2,1H3,(H,25,28).
What are the key properties of methyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate?
methyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 423.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 56576229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).