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

C41H49Cl2N3O5 — CID 24953169

IUPAC(3R,4S)-N-[[3-[[1-(cyanomethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC#N)CC2)c1
InChIInChI=1S/C41H49Cl2N3O5/c1-28-20-37(42)39(38(43)21-28)50-19-18-49-33-9-5-31(6-10-33)35-11-16-45-25-36(35)40(47)46(32-7-8-32)26-30-22-29(4-3-17-48-2)23-34(24-30)51-27-41(12-13-41)14-15-44/h5-6,9-10,20-24,32,35-36,45H,3-4,7-8,11-14,16-19,25-27H2,1-2H3/t35-,36+/m1/s1
InChIKeyPRAXUIQVVJSJMP-XDSPJLLDSA-N
MW734.76 g/mol
LogP8.30
Rot. Bonds18

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

(3R,4S)-N-[[3-[[1-(cyanomethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (PubChem CID 24953169) has the molecular formula C41H49Cl2N3O5 and a molecular weight of 734.76 g/mol. Its IUPAC name is (3R,4S)-N-[[3-[[1-(cyanomethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[3-[[1-(cyanomethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
PubChem CID24953169
Molecular FormulaC41H49Cl2N3O5
Molecular Weight734.76 g/mol
Exact Mass733.30
IUPAC Name(3R,4S)-N-[[3-[[1-(cyanomethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC#N)CC2)c1
InChIInChI=1S/C41H49Cl2N3O5/c1-28-20-37(42)39(38(43)21-28)50-19-18-49-33-9-5-31(6-10-33)35-11-16-45-25-36(35)40(47)46(32-7-8-32)26-30-22-29(4-3-17-48-2)23-34(24-30)51-27-41(12-13-41)14-15-44/h5-6,9-10,20-24,32,35-36,45H,3-4,7-8,11-14,16-19,25-27H2,1-2H3/t35-,36+/m1/s1
InChIKeyPRAXUIQVVJSJMP-XDSPJLLDSA-N
XLogP8.30
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.76
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[3-[[1-(cyanomethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[3-[[1-(cyanomethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (CID 24953169) is (3R,4S)-N-[[3-[[1-(cyanomethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[3-[[1-(cyanomethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[3-[[1-(cyanomethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC#N)CC2)c1.
What is the InChIKey of (3R,4S)-N-[[3-[[1-(cyanomethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The InChIKey is PRAXUIQVVJSJMP-XDSPJLLDSA-N. The full InChI is InChI=1S/C41H49Cl2N3O5/c1-28-20-37(42)39(38(43)21-28)50-19-18-49-33-9-5-31(6-10-33)35-11-16-45-25-36(35)40(47)46(32-7-8-32)26-30-22-29(4-3-17-48-2)23-34(24-30)51-27-41(12-13-41)14-15-44/h5-6,9-10,20-24,32,35-36,45H,3-4,7-8,11-14,16-19,25-27H2,1-2H3/t35-,36+/m1/s1.
What are the key properties of (3R,4S)-N-[[3-[[1-(cyanomethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
(3R,4S)-N-[[3-[[1-(cyanomethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide has a molecular weight of 734.76 g/mol, XLogP of 8.30, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[3-[[1-(cyanomethyl)cyclopropyl]methoxy]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 24953169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).