[(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C20H20F4N2O2 — CID 39959220

IUPAC[(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H20F4N2O2/c1-13(14-2-5-17(21)6-3-14)28-19(27)15-8-10-26(11-9-15)18-7-4-16(12-25-18)20(22,23)24/h2-7,12-13,15H,8-11H2,1H3/t13-/m1/s1
InChIKeyMJQPCJHHQJVNNH-CYBMUJFWSA-N
MW396.38 g/mol
LogP4.76
Rot. Bonds4

About [(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

[(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 39959220) has the molecular formula C20H20F4N2O2 and a molecular weight of 396.38 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID39959220
Molecular FormulaC20H20F4N2O2
Molecular Weight396.38 g/mol
Exact Mass396.15
IUPAC Name[(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H20F4N2O2/c1-13(14-2-5-17(21)6-3-14)28-19(27)15-8-10-26(11-9-15)18-7-4-16(12-25-18)20(22,23)24/h2-7,12-13,15H,8-11H2,1H3/t13-/m1/s1
InChIKeyMJQPCJHHQJVNNH-CYBMUJFWSA-N
XLogP4.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 39959220) is [(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1.
What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is MJQPCJHHQJVNNH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20F4N2O2/c1-13(14-2-5-17(21)6-3-14)28-19(27)15-8-10-26(11-9-15)18-7-4-16(12-25-18)20(22,23)24/h2-7,12-13,15H,8-11H2,1H3/t13-/m1/s1.
What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 396.38 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-fluorophenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 39959220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).