(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid

C20H22Cl2N2O4 — CID 67479140

IUPAC(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid
SMILESCc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)O)cn2)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O4/c1-12-8-16(21)19(17(22)9-12)28-7-6-27-18-3-2-13(10-24-18)14-4-5-23-11-15(14)20(25)26/h2-3,8-10,14-15,23H,4-7,11H2,1H3,(H,25,26)/t14-,15+/m1/s1
InChIKeyODEQFNDYFJIQQN-CABCVRRESA-N
MW425.31 g/mol
LogP3.93
Rot. Bonds7

About (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid

(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 67479140) has the molecular formula C20H22Cl2N2O4 and a molecular weight of 425.31 g/mol. Its IUPAC name is (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid
PubChem CID67479140
Molecular FormulaC20H22Cl2N2O4
Molecular Weight425.31 g/mol
Exact Mass424.10
IUPAC Name(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid
SMILESCc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)O)cn2)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O4/c1-12-8-16(21)19(17(22)9-12)28-7-6-27-18-3-2-13(10-24-18)14-4-5-23-11-15(14)20(25)26/h2-3,8-10,14-15,23H,4-7,11H2,1H3,(H,25,26)/t14-,15+/m1/s1
InChIKeyODEQFNDYFJIQQN-CABCVRRESA-N
XLogP3.93
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid (CID 67479140) is (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid is Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)O)cn2)c(Cl)c1.
What is the InChIKey of (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is ODEQFNDYFJIQQN-CABCVRRESA-N. The full InChI is InChI=1S/C20H22Cl2N2O4/c1-12-8-16(21)19(17(22)9-12)28-7-6-27-18-3-2-13(10-24-18)14-4-5-23-11-15(14)20(25)26/h2-3,8-10,14-15,23H,4-7,11H2,1H3,(H,25,26)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid?
(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 425.31 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 67479140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).