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

C39H51Cl2N3O5 — CID 24953519

IUPAC(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[2-(dimethylamino)ethoxy]-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(OCCN(C)C)c1
InChIInChI=1S/C39H51Cl2N3O5/c1-27-20-36(40)38(37(41)21-27)49-19-18-48-32-11-7-30(8-12-32)34-13-14-42-25-35(34)39(45)44(31-9-10-31)26-29-22-28(6-5-16-46-4)23-33(24-29)47-17-15-43(2)3/h7-8,11-12,20-24,31,34-35,42H,5-6,9-10,13-19,25-26H2,1-4H3/t34-,35+/m1/s1
InChIKeyGLYFGYIXZOBFGF-GPOMZPHUSA-N
MW712.76 g/mol
LogP7.16
Rot. Bonds18

About (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[2-(dimethylamino)ethoxy]-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-(dimethylamino)ethoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 24953519) has the molecular formula C39H51Cl2N3O5 and a molecular weight of 712.76 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[2-(dimethylamino)ethoxy]-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-(dimethylamino)ethoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID24953519
Molecular FormulaC39H51Cl2N3O5
Molecular Weight712.76 g/mol
Exact Mass711.32
IUPAC Name(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[2-(dimethylamino)ethoxy]-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(OCCN(C)C)c1
InChIInChI=1S/C39H51Cl2N3O5/c1-27-20-36(40)38(37(41)21-27)49-19-18-48-32-11-7-30(8-12-32)34-13-14-42-25-35(34)39(45)44(31-9-10-31)26-29-22-28(6-5-16-46-4)23-33(24-29)47-17-15-43(2)3/h7-8,11-12,20-24,31,34-35,42H,5-6,9-10,13-19,25-26H2,1-4H3/t34-,35+/m1/s1
InChIKeyGLYFGYIXZOBFGF-GPOMZPHUSA-N
XLogP7.16
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.76
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[2-(dimethylamino)ethoxy]-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-(dimethylamino)ethoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide (CID 24953519) is (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[2-(dimethylamino)ethoxy]-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-(dimethylamino)ethoxy]-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-(dimethylamino)ethoxy]-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(OCCN(C)C)c1.
What is the InChIKey of (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-[2-(dimethylamino)ethoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is GLYFGYIXZOBFGF-GPOMZPHUSA-N. The full InChI is InChI=1S/C39H51Cl2N3O5/c1-27-20-36(40)38(37(41)21-27)49-19-18-48-32-11-7-30(8-12-32)34-13-14-42-25-35(34)39(45)44(31-9-10-31)26-29-22-28(6-5-16-46-4)23-33(24-29)47-17-15-43(2)3/h7-8,11-12,20-24,31,34-35,42H,5-6,9-10,13-19,25-26H2,1-4H3/t34-,35+/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-(dimethylamino)ethoxy]-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-(dimethylamino)ethoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 712.76 g/mol, XLogP of 7.16, 18 rotatable bonds, 1 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-(dimethylamino)ethoxy]-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 24953519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).