2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid

C25H21F3N4O4 — CID 23441618

IUPAC2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid
SMILESN#Cc1ccc(OCc2ccccc2)c(Oc2nc(F)c(F)c(N3CCN(CC(=O)O)CC3)c2F)c1
InChIInChI=1S/C25H21F3N4O4/c26-21-23(32-10-8-31(9-11-32)14-20(33)34)22(27)25(30-24(21)28)36-19-12-17(13-29)6-7-18(19)35-15-16-4-2-1-3-5-16/h1-7,12H,8-11,14-15H2,(H,33,34)
InChIKeyDRKYZYDJVHMCRN-UHFFFAOYSA-N
MW498.46 g/mol
LogP3.95
Rot. Bonds8

About 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid

2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 23441618) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid
PubChem CID23441618
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid
SMILESN#Cc1ccc(OCc2ccccc2)c(Oc2nc(F)c(F)c(N3CCN(CC(=O)O)CC3)c2F)c1
InChIInChI=1S/C25H21F3N4O4/c26-21-23(32-10-8-31(9-11-32)14-20(33)34)22(27)25(30-24(21)28)36-19-12-17(13-29)6-7-18(19)35-15-16-4-2-1-3-5-16/h1-7,12H,8-11,14-15H2,(H,33,34)
InChIKeyDRKYZYDJVHMCRN-UHFFFAOYSA-N
XLogP3.95
TPSA98.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid (CID 23441618) is 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid is N#Cc1ccc(OCc2ccccc2)c(Oc2nc(F)c(F)c(N3CCN(CC(=O)O)CC3)c2F)c1.
What is the InChIKey of 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid?
The InChIKey is DRKYZYDJVHMCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c26-21-23(32-10-8-31(9-11-32)14-20(33)34)22(27)25(30-24(21)28)36-19-12-17(13-29)6-7-18(19)35-15-16-4-2-1-3-5-16/h1-7,12H,8-11,14-15H2,(H,33,34).
What are the key properties of 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid?
2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 498.46 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 23441618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).