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

C33H28F3N3O3 — CID 68873160

IUPAC1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(C#N)cc2)ccc1COc1ccc(C(F)(F)F)cc1-c1cccc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C33H28F3N3O3/c1-21-17-25(23-7-5-22(19-37)6-8-23)9-10-26(21)20-42-30-12-11-27(33(34,35)36)18-28(30)29-3-2-4-31(38-29)39-15-13-24(14-16-39)32(40)41/h2-12,17-18,24H,13-16,20H2,1H3,(H,40,41)
InChIKeyMGDHLKKXZLIYJI-UHFFFAOYSA-N
MW571.60 g/mol
LogP7.49
Rot. Bonds7

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

1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68873160) has the molecular formula C33H28F3N3O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68873160
Molecular FormulaC33H28F3N3O3
Molecular Weight571.60 g/mol
Exact Mass571.21
IUPAC Name1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(C#N)cc2)ccc1COc1ccc(C(F)(F)F)cc1-c1cccc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C33H28F3N3O3/c1-21-17-25(23-7-5-22(19-37)6-8-23)9-10-26(21)20-42-30-12-11-27(33(34,35)36)18-28(30)29-3-2-4-31(38-29)39-15-13-24(14-16-39)32(40)41/h2-12,17-18,24H,13-16,20H2,1H3,(H,40,41)
InChIKeyMGDHLKKXZLIYJI-UHFFFAOYSA-N
XLogP7.49
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 57.49
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-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68873160) is 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1cc(-c2ccc(C#N)cc2)ccc1COc1ccc(C(F)(F)F)cc1-c1cccc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is MGDHLKKXZLIYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N3O3/c1-21-17-25(23-7-5-22(19-37)6-8-23)9-10-26(21)20-42-30-12-11-27(33(34,35)36)18-28(30)29-3-2-4-31(38-29)39-15-13-24(14-16-39)32(40)41/h2-12,17-18,24H,13-16,20H2,1H3,(H,40,41).
What are the key properties of 1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[2-[[4-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 571.60 g/mol, XLogP of 7.49, 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-(4-cyanophenyl)-2-methylphenyl]methoxy]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68873160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).