[3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate

C26H24F3N3O3 — CID 55754408

IUPAC[3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
SMILESO=C(NCc1ccccc1)c1cccc(OC(=O)C2CCCN(c3ncccc3C(F)(F)F)C2)c1
InChIInChI=1S/C26H24F3N3O3/c27-26(28,29)22-12-5-13-30-23(22)32-14-6-10-20(17-32)25(34)35-21-11-4-9-19(15-21)24(33)31-16-18-7-2-1-3-8-18/h1-5,7-9,11-13,15,20H,6,10,14,16-17H2,(H,31,33)
InChIKeyUOLMBCBFWXQMEA-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.85
Rot. Bonds6

About [3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate

[3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 55754408) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
PubChem CID55754408
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name[3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
SMILESO=C(NCc1ccccc1)c1cccc(OC(=O)C2CCCN(c3ncccc3C(F)(F)F)C2)c1
InChIInChI=1S/C26H24F3N3O3/c27-26(28,29)22-12-5-13-30-23(22)32-14-6-10-20(17-32)25(34)35-21-11-4-9-19(15-21)24(33)31-16-18-7-2-1-3-8-18/h1-5,7-9,11-13,15,20H,6,10,14,16-17H2,(H,31,33)
InChIKeyUOLMBCBFWXQMEA-UHFFFAOYSA-N
XLogP4.85
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 55722451
1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 47174336
(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 94918055
N'-[2-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbohydrazide
CID 55718313
N-benzyl-N-propan-2-yl-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 55758731
N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 55712374
(3S)-1-(3-phenoxypyrazin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 92897302
N-phenyl-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 55719268
N-[2-(N-methylanilino)ethyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 55713142
2-[2-methoxyethyl-[(3S)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]acetic acid
CID 125151867
N'-[2-(2-ethoxyphenoxy)acetyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbohydrazide
CID 55712443
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 55999687

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
The IUPAC name of [3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate (CID 55754408) is [3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate.
What is the SMILES notation for [3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
The canonical SMILES for [3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate is O=C(NCc1ccccc1)c1cccc(OC(=O)C2CCCN(c3ncccc3C(F)(F)F)C2)c1.
What is the InChIKey of [3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
The InChIKey is UOLMBCBFWXQMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c27-26(28,29)22-12-5-13-30-23(22)32-14-6-10-20(17-32)25(34)35-21-11-4-9-19(15-21)24(33)31-16-18-7-2-1-3-8-18/h1-5,7-9,11-13,15,20H,6,10,14,16-17H2,(H,31,33).
What are the key properties of [3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
[3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 483.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 55754408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).