1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C31H25F5N2O4 — CID 68869936

IUPAC1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)CC1
InChIInChI=1S/C31H25F5N2O4/c32-22-16-25(27-2-1-3-28(37-27)38-14-12-20(13-15-38)30(39)40)29(26(33)17-22)41-18-19-4-8-23(9-5-19)42-24-10-6-21(7-11-24)31(34,35)36/h1-11,16-17,20H,12-15,18H2,(H,39,40)
InChIKeyJIXZNABJCVLWNX-UHFFFAOYSA-N
MW584.54 g/mol
LogP7.72
Rot. Bonds8

About 1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68869936) has the molecular formula C31H25F5N2O4 and a molecular weight of 584.54 g/mol. Its IUPAC name is 1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68869936
Molecular FormulaC31H25F5N2O4
Molecular Weight584.54 g/mol
Exact Mass584.17
IUPAC Name1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)CC1
InChIInChI=1S/C31H25F5N2O4/c32-22-16-25(27-2-1-3-28(37-27)38-14-12-20(13-15-38)30(39)40)29(26(33)17-22)41-18-19-4-8-23(9-5-19)42-24-10-6-21(7-11-24)31(34,35)36/h1-11,16-17,20H,12-15,18H2,(H,39,40)
InChIKeyJIXZNABJCVLWNX-UHFFFAOYSA-N
XLogP7.72
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68869936) is 1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)CC1.
What is the InChIKey of 1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is JIXZNABJCVLWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F5N2O4/c32-22-16-25(27-2-1-3-28(37-27)38-14-12-20(13-15-38)30(39)40)29(26(33)17-22)41-18-19-4-8-23(9-5-19)42-24-10-6-21(7-11-24)31(34,35)36/h1-11,16-17,20H,12-15,18H2,(H,39,40).
What are the key properties of 1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 584.54 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3,5-difluoro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68869936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).