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

C32H27F5N2O3 — CID 68871024

IUPAC1-[6-[3,5-difluoro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C32H27F5N2O3/c1-19-15-22(20-7-9-24(10-8-20)32(35,36)37)5-6-23(19)18-42-30-26(16-25(33)17-27(30)34)28-3-2-4-29(38-28)39-13-11-21(12-14-39)31(40)41/h2-10,15-17,21H,11-14,18H2,1H3,(H,40,41)
InChIKeyJYIQNRLMBQKUQZ-UHFFFAOYSA-N
MW582.57 g/mol
LogP7.90
Rot. Bonds7

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

1-[6-[3,5-difluoro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68871024) has the molecular formula C32H27F5N2O3 and a molecular weight of 582.57 g/mol. Its IUPAC name is 1-[6-[3,5-difluoro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3,5-difluoro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68871024
Molecular FormulaC32H27F5N2O3
Molecular Weight582.57 g/mol
Exact Mass582.19
IUPAC Name1-[6-[3,5-difluoro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C32H27F5N2O3/c1-19-15-22(20-7-9-24(10-8-20)32(35,36)37)5-6-23(19)18-42-30-26(16-25(33)17-27(30)34)28-3-2-4-29(38-28)39-13-11-21(12-14-39)31(40)41/h2-10,15-17,21H,11-14,18H2,1H3,(H,40,41)
InChIKeyJYIQNRLMBQKUQZ-UHFFFAOYSA-N
XLogP7.90
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.57
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3,5-difluoro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[3,5-difluoro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68871024) is 1-[6-[3,5-difluoro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3,5-difluoro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[3,5-difluoro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[6-[3,5-difluoro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is JYIQNRLMBQKUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F5N2O3/c1-19-15-22(20-7-9-24(10-8-20)32(35,36)37)5-6-23(19)18-42-30-26(16-25(33)17-27(30)34)28-3-2-4-29(38-28)39-13-11-21(12-14-39)31(40)41/h2-10,15-17,21H,11-14,18H2,1H3,(H,40,41).
What are the key properties of 1-[6-[3,5-difluoro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[3,5-difluoro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 582.57 g/mol, XLogP of 7.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3,5-difluoro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68871024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).