[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate

C13H14ClF3N2O2 — CID 1483738

IUPAC[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C13H14ClF3N2O2/c1-8(20)21-10-2-4-19(5-3-10)12-11(14)6-9(7-18-12)13(15,16)17/h6-7,10H,2-5H2,1H3
InChIKeyVGAKUDWTZKSNFH-UHFFFAOYSA-N
MW322.71 g/mol
LogP3.29
Rot. Bonds2

About [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate (PubChem CID 1483738) has the molecular formula C13H14ClF3N2O2 and a molecular weight of 322.71 g/mol. Its IUPAC name is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate
PubChem CID1483738
Molecular FormulaC13H14ClF3N2O2
Molecular Weight322.71 g/mol
Exact Mass322.07
IUPAC Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C13H14ClF3N2O2/c1-8(20)21-10-2-4-19(5-3-10)12-11(14)6-9(7-18-12)13(15,16)17/h6-7,10H,2-5H2,1H3
InChIKeyVGAKUDWTZKSNFH-UHFFFAOYSA-N
XLogP3.29
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate?
The IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate (CID 1483738) is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate.
What is the SMILES notation for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate?
The canonical SMILES for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate is CC(=O)OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate?
The InChIKey is VGAKUDWTZKSNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2/c1-8(20)21-10-2-4-19(5-3-10)12-11(14)6-9(7-18-12)13(15,16)17/h6-7,10H,2-5H2,1H3.
What are the key properties of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate?
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate has a molecular weight of 322.71 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] acetate is sourced from PubChem (CID 1483738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).