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

C33H30ClF3N2O3 — CID 68870568

IUPAC1-[6-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(-c3ccc(Cl)cc3C(F)(F)F)cc2C)c(-c2cccc(N3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C33H30ClF3N2O3/c1-20-6-11-30(27(16-20)29-4-3-5-31(38-29)39-14-12-22(13-15-39)32(40)41)42-19-24-8-7-23(17-21(24)2)26-10-9-25(34)18-28(26)33(35,36)37/h3-11,16-18,22H,12-15,19H2,1-2H3,(H,40,41)
InChIKeyAPECCYSXDMCYNW-UHFFFAOYSA-N
MW595.06 g/mol
LogP8.58
Rot. Bonds7

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

1-[6-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68870568) has the molecular formula C33H30ClF3N2O3 and a molecular weight of 595.06 g/mol. Its IUPAC name is 1-[6-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68870568
Molecular FormulaC33H30ClF3N2O3
Molecular Weight595.06 g/mol
Exact Mass594.19
IUPAC Name1-[6-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(-c3ccc(Cl)cc3C(F)(F)F)cc2C)c(-c2cccc(N3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C33H30ClF3N2O3/c1-20-6-11-30(27(16-20)29-4-3-5-31(38-29)39-14-12-22(13-15-39)32(40)41)42-19-24-8-7-23(17-21(24)2)26-10-9-25(34)18-28(26)33(35,36)37/h3-11,16-18,22H,12-15,19H2,1-2H3,(H,40,41)
InChIKeyAPECCYSXDMCYNW-UHFFFAOYSA-N
XLogP8.58
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.06
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68870568) is 1-[6-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1ccc(OCc2ccc(-c3ccc(Cl)cc3C(F)(F)F)cc2C)c(-c2cccc(N3CCC(C(=O)O)CC3)n2)c1.
What is the InChIKey of 1-[6-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is APECCYSXDMCYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N2O3/c1-20-6-11-30(27(16-20)29-4-3-5-31(38-29)39-14-12-22(13-15-39)32(40)41)42-19-24-8-7-23(17-21(24)2)26-10-9-25(34)18-28(26)33(35,36)37/h3-11,16-18,22H,12-15,19H2,1-2H3,(H,40,41).
What are the key properties of 1-[6-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 595.06 g/mol, XLogP of 8.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68870568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).