(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide

C40H50Cl2N2O6 — CID 24953168

IUPAC(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-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(OC[C@@H]2C[C@H]2CO)c1
InChIInChI=1S/C40H50Cl2N2O6/c1-26-16-37(41)39(38(42)17-26)49-15-14-48-33-9-5-29(6-10-33)35-11-12-43-22-36(35)40(46)44(32-7-8-32)23-28-18-27(4-3-13-47-2)19-34(20-28)50-25-31-21-30(31)24-45/h5-6,9-10,16-20,30-32,35-36,43,45H,3-4,7-8,11-15,21-25H2,1-2H3/t30-,31-,35+,36-/m0/s1
InChIKeyXXAYMSYLECEBIN-YWCNLNPFSA-N
MW725.75 g/mol
LogP7.23
Rot. Bonds18

About (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 24953168) has the molecular formula C40H50Cl2N2O6 and a molecular weight of 725.75 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-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-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID24953168
Molecular FormulaC40H50Cl2N2O6
Molecular Weight725.75 g/mol
Exact Mass724.30
IUPAC Name(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-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(OC[C@@H]2C[C@H]2CO)c1
InChIInChI=1S/C40H50Cl2N2O6/c1-26-16-37(41)39(38(42)17-26)49-15-14-48-33-9-5-29(6-10-33)35-11-12-43-22-36(35)40(46)44(32-7-8-32)23-28-18-27(4-3-13-47-2)19-34(20-28)50-25-31-21-30(31)24-45/h5-6,9-10,16-20,30-32,35-36,43,45H,3-4,7-8,11-15,21-25H2,1-2H3/t30-,31-,35+,36-/m0/s1
InChIKeyXXAYMSYLECEBIN-YWCNLNPFSA-N
XLogP7.23
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.75
LogP ≤ 57.23
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-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-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-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-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-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (CID 24953168) is (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-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-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-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-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-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(OC[C@@H]2C[C@H]2CO)c1.
What is the InChIKey of (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is XXAYMSYLECEBIN-YWCNLNPFSA-N. The full InChI is InChI=1S/C40H50Cl2N2O6/c1-26-16-37(41)39(38(42)17-26)49-15-14-48-33-9-5-29(6-10-33)35-11-12-43-22-36(35)40(46)44(32-7-8-32)23-28-18-27(4-3-13-47-2)19-34(20-28)50-25-31-21-30(31)24-45/h5-6,9-10,16-20,30-32,35-36,43,45H,3-4,7-8,11-15,21-25H2,1-2H3/t30-,31-,35+,36-/m0/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 725.75 g/mol, XLogP of 7.23, 18 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-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 24953168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).