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

C34H33F3N2O4 — CID 68870192

IUPAC1-[6-[2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCCOc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccccc1-c1cccc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C34H33F3N2O4/c1-2-20-42-31-21-25(23-12-14-27(15-13-23)34(35,36)37)10-11-26(31)22-43-30-8-4-3-6-28(30)29-7-5-9-32(38-29)39-18-16-24(17-19-39)33(40)41/h3-15,21,24H,2,16-20,22H2,1H3,(H,40,41)
InChIKeyXRIDNLJPLKUCDK-UHFFFAOYSA-N
MW590.64 g/mol
LogP8.10
Rot. Bonds10

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

1-[6-[2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68870192) has the molecular formula C34H33F3N2O4 and a molecular weight of 590.64 g/mol. Its IUPAC name is 1-[6-[2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68870192
Molecular FormulaC34H33F3N2O4
Molecular Weight590.64 g/mol
Exact Mass590.24
IUPAC Name1-[6-[2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCCOc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccccc1-c1cccc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C34H33F3N2O4/c1-2-20-42-31-21-25(23-12-14-27(15-13-23)34(35,36)37)10-11-26(31)22-43-30-8-4-3-6-28(30)29-7-5-9-32(38-29)39-18-16-24(17-19-39)33(40)41/h3-15,21,24H,2,16-20,22H2,1H3,(H,40,41)
InChIKeyXRIDNLJPLKUCDK-UHFFFAOYSA-N
XLogP8.10
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68870192) is 1-[6-[2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is CCCOc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccccc1-c1cccc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[6-[2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is XRIDNLJPLKUCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N2O4/c1-2-20-42-31-21-25(23-12-14-27(15-13-23)34(35,36)37)10-11-26(31)22-43-30-8-4-3-6-28(30)29-7-5-9-32(38-29)39-18-16-24(17-19-39)33(40)41/h3-15,21,24H,2,16-20,22H2,1H3,(H,40,41).
What are the key properties of 1-[6-[2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 590.64 g/mol, XLogP of 8.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68870192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).