1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C32H29ClF3N3O3 — CID 68871127

IUPAC1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2C)c(-c2cccc(N3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C32H29ClF3N3O3/c1-19-6-9-28(25(14-19)27-4-3-5-29(38-27)39-12-10-21(11-13-39)31(40)41)42-18-23-8-7-22(15-20(23)2)30-26(33)16-24(17-37-30)32(34,35)36/h3-9,14-17,21H,10-13,18H2,1-2H3,(H,40,41)
InChIKeyMRIMQMNYBDWXOU-UHFFFAOYSA-N
MW596.05 g/mol
LogP7.98
Rot. Bonds7

About 1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68871127) has the molecular formula C32H29ClF3N3O3 and a molecular weight of 596.05 g/mol. Its IUPAC name is 1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68871127
Molecular FormulaC32H29ClF3N3O3
Molecular Weight596.05 g/mol
Exact Mass595.18
IUPAC Name1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2C)c(-c2cccc(N3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C32H29ClF3N3O3/c1-19-6-9-28(25(14-19)27-4-3-5-29(38-27)39-12-10-21(11-13-39)31(40)41)42-18-23-8-7-22(15-20(23)2)30-26(33)16-24(17-37-30)32(34,35)36/h3-9,14-17,21H,10-13,18H2,1-2H3,(H,40,41)
InChIKeyMRIMQMNYBDWXOU-UHFFFAOYSA-N
XLogP7.98
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.05
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68871127) is 1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1ccc(OCc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2C)c(-c2cccc(N3CCC(C(=O)O)CC3)n2)c1.
What is the InChIKey of 1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is MRIMQMNYBDWXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N3O3/c1-19-6-9-28(25(14-19)27-4-3-5-29(38-27)39-12-10-21(11-13-39)31(40)41)42-18-23-8-7-22(15-20(23)2)30-26(33)16-24(17-37-30)32(34,35)36/h3-9,14-17,21H,10-13,18H2,1-2H3,(H,40,41).
What are the key properties of 1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 596.05 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylphenyl]methoxy]-5-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68871127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).