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

C31H26ClF3N2O4 — CID 68871124

IUPAC1-[6-[5-chloro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(-c3cc(Cl)ccc3OCc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)CC1
InChIInChI=1S/C31H26ClF3N2O4/c32-23-8-13-28(26(18-23)27-2-1-3-29(36-27)37-16-14-21(15-17-37)30(38)39)40-19-20-4-9-24(10-5-20)41-25-11-6-22(7-12-25)31(33,34)35/h1-13,18,21H,14-17,19H2,(H,38,39)
InChIKeyQJGKYWNQJBAXRA-UHFFFAOYSA-N
MW583.01 g/mol
LogP8.09
Rot. Bonds8

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

1-[6-[5-chloro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68871124) has the molecular formula C31H26ClF3N2O4 and a molecular weight of 583.01 g/mol. Its IUPAC name is 1-[6-[5-chloro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[5-chloro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68871124
Molecular FormulaC31H26ClF3N2O4
Molecular Weight583.01 g/mol
Exact Mass582.15
IUPAC Name1-[6-[5-chloro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(-c3cc(Cl)ccc3OCc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)CC1
InChIInChI=1S/C31H26ClF3N2O4/c32-23-8-13-28(26(18-23)27-2-1-3-29(36-27)37-16-14-21(15-17-37)30(38)39)40-19-20-4-9-24(10-5-20)41-25-11-6-22(7-12-25)31(33,34)35/h1-13,18,21H,14-17,19H2,(H,38,39)
InChIKeyQJGKYWNQJBAXRA-UHFFFAOYSA-N
XLogP8.09
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.01
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-chloro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[5-chloro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68871124) is 1-[6-[5-chloro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[5-chloro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[5-chloro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cccc(-c3cc(Cl)ccc3OCc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)CC1.
What is the InChIKey of 1-[6-[5-chloro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is QJGKYWNQJBAXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N2O4/c32-23-8-13-28(26(18-23)27-2-1-3-29(36-27)37-16-14-21(15-17-37)30(38)39)40-19-20-4-9-24(10-5-20)41-25-11-6-22(7-12-25)31(33,34)35/h1-13,18,21H,14-17,19H2,(H,38,39).
What are the key properties of 1-[6-[5-chloro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[5-chloro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 583.01 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-chloro-2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68871124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).