1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C31H25F2N3O4 — CID 68868857

IUPAC1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESN#Cc1ccc(Oc2ccc(COc3c(F)cc(F)cc3-c3cccc(N4CCC(C(=O)O)CC4)n3)cc2)cc1
InChIInChI=1S/C31H25F2N3O4/c32-23-16-26(28-2-1-3-29(35-28)36-14-12-22(13-15-36)31(37)38)30(27(33)17-23)39-19-21-6-10-25(11-7-21)40-24-8-4-20(18-34)5-9-24/h1-11,16-17,22H,12-15,19H2,(H,37,38)
InChIKeyFHXLXDHSXUJLNL-UHFFFAOYSA-N
MW541.55 g/mol
LogP6.57
Rot. Bonds8

About 1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68868857) has the molecular formula C31H25F2N3O4 and a molecular weight of 541.55 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68868857
Molecular FormulaC31H25F2N3O4
Molecular Weight541.55 g/mol
Exact Mass541.18
IUPAC Name1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESN#Cc1ccc(Oc2ccc(COc3c(F)cc(F)cc3-c3cccc(N4CCC(C(=O)O)CC4)n3)cc2)cc1
InChIInChI=1S/C31H25F2N3O4/c32-23-16-26(28-2-1-3-29(35-28)36-14-12-22(13-15-36)31(37)38)30(27(33)17-23)39-19-21-6-10-25(11-7-21)40-24-8-4-20(18-34)5-9-24/h1-11,16-17,22H,12-15,19H2,(H,37,38)
InChIKeyFHXLXDHSXUJLNL-UHFFFAOYSA-N
XLogP6.57
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68868857) is 1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid is N#Cc1ccc(Oc2ccc(COc3c(F)cc(F)cc3-c3cccc(N4CCC(C(=O)O)CC4)n3)cc2)cc1.
What is the InChIKey of 1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is FHXLXDHSXUJLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N3O4/c32-23-16-26(28-2-1-3-29(35-28)36-14-12-22(13-15-36)31(37)38)30(27(33)17-23)39-19-21-6-10-25(11-7-21)40-24-8-4-20(18-34)5-9-24/h1-11,16-17,22H,12-15,19H2,(H,37,38).
What are the key properties of 1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 541.55 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(4-cyanophenoxy)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68868857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).