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

C30H24F5N3O4 — CID 68870225

IUPAC1-[6-[3,5-difluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)CC1
InChIInChI=1S/C30H24F5N3O4/c31-21-14-23(25-2-1-3-26(37-25)38-12-10-19(11-13-38)29(39)40)28(24(32)15-21)41-17-18-4-7-22(8-5-18)42-27-9-6-20(16-36-27)30(33,34)35/h1-9,14-16,19H,10-13,17H2,(H,39,40)
InChIKeyXUZWAIYSIHQHBC-UHFFFAOYSA-N
MW585.53 g/mol
LogP7.11
Rot. Bonds8

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

1-[6-[3,5-difluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68870225) has the molecular formula C30H24F5N3O4 and a molecular weight of 585.53 g/mol. Its IUPAC name is 1-[6-[3,5-difluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3,5-difluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68870225
Molecular FormulaC30H24F5N3O4
Molecular Weight585.53 g/mol
Exact Mass585.17
IUPAC Name1-[6-[3,5-difluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)CC1
InChIInChI=1S/C30H24F5N3O4/c31-21-14-23(25-2-1-3-26(37-25)38-12-10-19(11-13-38)29(39)40)28(24(32)15-21)41-17-18-4-7-22(8-5-18)42-27-9-6-20(16-36-27)30(33,34)35/h1-9,14-16,19H,10-13,17H2,(H,39,40)
InChIKeyXUZWAIYSIHQHBC-UHFFFAOYSA-N
XLogP7.11
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.53
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3,5-difluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[3,5-difluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68870225) is 1-[6-[3,5-difluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3,5-difluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[3,5-difluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]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)cn4)cc3)n2)CC1.
What is the InChIKey of 1-[6-[3,5-difluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is XUZWAIYSIHQHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F5N3O4/c31-21-14-23(25-2-1-3-26(37-25)38-12-10-19(11-13-38)29(39)40)28(24(32)15-21)41-17-18-4-7-22(8-5-18)42-27-9-6-20(16-36-27)30(33,34)35/h1-9,14-16,19H,10-13,17H2,(H,39,40).
What are the key properties of 1-[6-[3,5-difluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[3,5-difluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 585.53 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3,5-difluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68870225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).