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

C33H31F3N2O3 — CID 68873607

IUPAC1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C)c(-c2cccc(N3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C33H31F3N2O3/c1-21-6-13-30(28(18-21)29-4-3-5-31(37-29)38-16-14-24(15-17-38)32(39)40)41-20-26-8-7-25(19-22(26)2)23-9-11-27(12-10-23)33(34,35)36/h3-13,18-19,24H,14-17,20H2,1-2H3,(H,39,40)
InChIKeySXMZKRNYQPQSGK-UHFFFAOYSA-N
MW560.62 g/mol
LogP7.93
Rot. Bonds7

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

1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68873607) has the molecular formula C33H31F3N2O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68873607
Molecular FormulaC33H31F3N2O3
Molecular Weight560.62 g/mol
Exact Mass560.23
IUPAC Name1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C)c(-c2cccc(N3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C33H31F3N2O3/c1-21-6-13-30(28(18-21)29-4-3-5-31(37-29)38-16-14-24(15-17-38)32(39)40)41-20-26-8-7-25(19-22(26)2)23-9-11-27(12-10-23)33(34,35)36/h3-13,18-19,24H,14-17,20H2,1-2H3,(H,39,40)
InChIKeySXMZKRNYQPQSGK-UHFFFAOYSA-N
XLogP7.93
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 68873160
1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 68870155
1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 58270182
1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 25231700
1-[6-[2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68870018
1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 71264608
ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate
CID 68718698
8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 130215061
1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 71264900
1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 118960920
(1R,6S)-3-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118681037
1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-[(3S)-oxolane-3-carbonyl]piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 118960930

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68873607) is 1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C)c(-c2cccc(N3CCC(C(=O)O)CC3)n2)c1.
What is the InChIKey of 1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is SXMZKRNYQPQSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N2O3/c1-21-6-13-30(28(18-21)29-4-3-5-31(37-29)38-16-14-24(15-17-38)32(39)40)41-20-26-8-7-25(19-22(26)2)23-9-11-27(12-10-23)33(34,35)36/h3-13,18-19,24H,14-17,20H2,1-2H3,(H,39,40).
What are the key properties of 1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 560.62 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68873607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).