(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide

C39H50Cl2N2O6 — CID 24953170

IUPAC(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)O)c1
InChIInChI=1S/C39H50Cl2N2O6/c1-26-18-35(40)37(36(41)19-26)48-17-16-47-31-11-7-29(8-12-31)33-13-14-42-23-34(33)38(44)43(30-9-10-30)24-28-20-27(6-5-15-46-4)21-32(22-28)49-25-39(2,3)45/h7-8,11-12,18-22,30,33-34,42,45H,5-6,9-10,13-17,23-25H2,1-4H3/t33-,34+/m1/s1
InChIKeyVHSIEYYFBUUDJV-NOCHOARKSA-N
MW713.74 g/mol
LogP7.37
Rot. Bonds17

About (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 24953170) has the molecular formula C39H50Cl2N2O6 and a molecular weight of 713.74 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID24953170
Molecular FormulaC39H50Cl2N2O6
Molecular Weight713.74 g/mol
Exact Mass712.30
IUPAC Name(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)O)c1
InChIInChI=1S/C39H50Cl2N2O6/c1-26-18-35(40)37(36(41)19-26)48-17-16-47-31-11-7-29(8-12-31)33-13-14-42-23-34(33)38(44)43(30-9-10-30)24-28-20-27(6-5-15-46-4)21-32(22-28)49-25-39(2,3)45/h7-8,11-12,18-22,30,33-34,42,45H,5-6,9-10,13-17,23-25H2,1-4H3/t33-,34+/m1/s1
InChIKeyVHSIEYYFBUUDJV-NOCHOARKSA-N
XLogP7.37
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.74
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (CID 24953170) is (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)O)c1.
What is the InChIKey of (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is VHSIEYYFBUUDJV-NOCHOARKSA-N. The full InChI is InChI=1S/C39H50Cl2N2O6/c1-26-18-35(40)37(36(41)19-26)48-17-16-47-31-11-7-29(8-12-31)33-13-14-42-23-34(33)38(44)43(30-9-10-30)24-28-20-27(6-5-15-46-4)21-32(22-28)49-25-39(2,3)45/h7-8,11-12,18-22,30,33-34,42,45H,5-6,9-10,13-17,23-25H2,1-4H3/t33-,34+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 713.74 g/mol, XLogP of 7.37, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-hydroxy-2-methylpropoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 24953170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).