[2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C20H18ClF3N2O3 — CID 24979462

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1Cl
InChIInChI=1S/C20H18ClF3N2O3/c21-16-4-2-1-3-15(16)17(27)12-29-19(28)13-7-9-26(10-8-13)18-6-5-14(11-25-18)20(22,23)24/h1-6,11,13H,7-10,12H2
InChIKeyDYWWWYDKDUZTLV-UHFFFAOYSA-N
MW426.82 g/mol
LogP4.40
Rot. Bonds5

About [2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

[2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 24979462) has the molecular formula C20H18ClF3N2O3 and a molecular weight of 426.82 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID24979462
Molecular FormulaC20H18ClF3N2O3
Molecular Weight426.82 g/mol
Exact Mass426.10
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1Cl
InChIInChI=1S/C20H18ClF3N2O3/c21-16-4-2-1-3-15(16)17(27)12-29-19(28)13-7-9-26(10-8-13)18-6-5-14(11-25-18)20(22,23)24/h1-6,11,13H,7-10,12H2
InChIKeyDYWWWYDKDUZTLV-UHFFFAOYSA-N
XLogP4.40
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 24979462) is [2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1Cl.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is DYWWWYDKDUZTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O3/c21-16-4-2-1-3-15(16)17(27)12-29-19(28)13-7-9-26(10-8-13)18-6-5-14(11-25-18)20(22,23)24/h1-6,11,13H,7-10,12H2.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 426.82 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 24979462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).