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

C31H28ClFN2O3 — CID 68870155

IUPAC1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(F)cc2)ccc1COc1ccc(Cl)cc1-c1cccc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C31H28ClFN2O3/c1-20-17-23(21-7-10-26(33)11-8-21)5-6-24(20)19-38-29-12-9-25(32)18-27(29)28-3-2-4-30(34-28)35-15-13-22(14-16-35)31(36)37/h2-12,17-18,22H,13-16,19H2,1H3,(H,36,37)
InChIKeyINNHCWLRIRSBHY-UHFFFAOYSA-N
MW531.03 g/mol
LogP7.40
Rot. Bonds7

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

1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68870155) has the molecular formula C31H28ClFN2O3 and a molecular weight of 531.03 g/mol. Its IUPAC name is 1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68870155
Molecular FormulaC31H28ClFN2O3
Molecular Weight531.03 g/mol
Exact Mass530.18
IUPAC Name1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(F)cc2)ccc1COc1ccc(Cl)cc1-c1cccc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C31H28ClFN2O3/c1-20-17-23(21-7-10-26(33)11-8-21)5-6-24(20)19-38-29-12-9-25(32)18-27(29)28-3-2-4-30(34-28)35-15-13-22(14-16-35)31(36)37/h2-12,17-18,22H,13-16,19H2,1H3,(H,36,37)
InChIKeyINNHCWLRIRSBHY-UHFFFAOYSA-N
XLogP7.40
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68870155) is 1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1cc(-c2ccc(F)cc2)ccc1COc1ccc(Cl)cc1-c1cccc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is INNHCWLRIRSBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN2O3/c1-20-17-23(21-7-10-26(33)11-8-21)5-6-24(20)19-38-29-12-9-25(32)18-27(29)28-3-2-4-30(34-28)35-15-13-22(14-16-35)31(36)37/h2-12,17-18,22H,13-16,19H2,1H3,(H,36,37).
What are the key properties of 1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 531.03 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68870155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).