4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid

C16H15ClFN3O3 — CID 68873852

IUPAC4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cccnc2Oc2c(F)cccc2Cl)CC1
InChIInChI=1S/C16H15ClFN3O3/c17-11-3-1-4-12(18)14(11)24-15-13(5-2-6-19-15)20-7-9-21(10-8-20)16(22)23/h1-6H,7-10H2,(H,22,23)
InChIKeyDZRVWVYNFYDVAX-UHFFFAOYSA-N
MW351.77 g/mol
LogP3.47
Rot. Bonds3

About 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid

4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 68873852) has the molecular formula C16H15ClFN3O3 and a molecular weight of 351.77 g/mol. Its IUPAC name is 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid
PubChem CID68873852
Molecular FormulaC16H15ClFN3O3
Molecular Weight351.77 g/mol
Exact Mass351.08
IUPAC Name4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cccnc2Oc2c(F)cccc2Cl)CC1
InChIInChI=1S/C16H15ClFN3O3/c17-11-3-1-4-12(18)14(11)24-15-13(5-2-6-19-15)20-7-9-21(10-8-20)16(22)23/h1-6H,7-10H2,(H,22,23)
InChIKeyDZRVWVYNFYDVAX-UHFFFAOYSA-N
XLogP3.47
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.77
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid (CID 68873852) is 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2cccnc2Oc2c(F)cccc2Cl)CC1.
What is the InChIKey of 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is DZRVWVYNFYDVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O3/c17-11-3-1-4-12(18)14(11)24-15-13(5-2-6-19-15)20-7-9-21(10-8-20)16(22)23/h1-6H,7-10H2,(H,22,23).
What are the key properties of 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid?
4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 351.77 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-6-fluorophenoxy)-3-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68873852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).