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

C32H29F3N2O3 — CID 68870187

IUPAC1-[6-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccccc1-c1cccc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C32H29F3N2O3/c1-21-19-24(22-11-13-26(14-12-22)32(33,34)35)9-10-25(21)20-40-29-7-3-2-5-27(29)28-6-4-8-30(36-28)37-17-15-23(16-18-37)31(38)39/h2-14,19,23H,15-18,20H2,1H3,(H,38,39)
InChIKeyJRDLOLJHCUFJLG-UHFFFAOYSA-N
MW546.59 g/mol
LogP7.62
Rot. Bonds7

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

1-[6-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68870187) has the molecular formula C32H29F3N2O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is 1-[6-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68870187
Molecular FormulaC32H29F3N2O3
Molecular Weight546.59 g/mol
Exact Mass546.21
IUPAC Name1-[6-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccccc1-c1cccc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C32H29F3N2O3/c1-21-19-24(22-11-13-26(14-12-22)32(33,34)35)9-10-25(21)20-40-29-7-3-2-5-27(29)28-6-4-8-30(36-28)37-17-15-23(16-18-37)31(38)39/h2-14,19,23H,15-18,20H2,1H3,(H,38,39)
InChIKeyJRDLOLJHCUFJLG-UHFFFAOYSA-N
XLogP7.62
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68870187) is 1-[6-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccccc1-c1cccc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[6-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is JRDLOLJHCUFJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N2O3/c1-21-19-24(22-11-13-26(14-12-22)32(33,34)35)9-10-25(21)20-40-29-7-3-2-5-27(29)28-6-4-8-30(36-28)37-17-15-23(16-18-37)31(38)39/h2-14,19,23H,15-18,20H2,1H3,(H,38,39).
What are the key properties of 1-[6-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 546.59 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68870187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).