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

C40H50Cl2N2O6 — CID 68646761

IUPAC(3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@@H]2CCCN(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)C2)C2CC2)cc(OCCOC2CC2)c1
InChIInChI=1S/C40H50Cl2N2O6/c1-28-21-37(41)39(38(42)22-28)50-20-19-48-34-11-9-32(10-12-34)43-15-3-6-31(27-43)40(45)44(33-7-8-33)26-30-23-29(5-4-16-46-2)24-36(25-30)49-18-17-47-35-13-14-35/h9-12,21-25,31,33,35H,3-8,13-20,26-27H2,1-2H3/t31-/m1/s1
InChIKeyDTKQNVLUWSNERM-WJOKGBTCSA-N
MW725.75 g/mol
LogP8.30
Rot. Bonds19

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

(3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (PubChem CID 68646761) has the molecular formula C40H50Cl2N2O6 and a molecular weight of 725.75 g/mol. Its IUPAC name is (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
PubChem CID68646761
Molecular FormulaC40H50Cl2N2O6
Molecular Weight725.75 g/mol
Exact Mass724.30
IUPAC Name(3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@@H]2CCCN(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)C2)C2CC2)cc(OCCOC2CC2)c1
InChIInChI=1S/C40H50Cl2N2O6/c1-28-21-37(41)39(38(42)22-28)50-20-19-48-34-11-9-32(10-12-34)43-15-3-6-31(27-43)40(45)44(33-7-8-33)26-30-23-29(5-4-16-46-2)24-36(25-30)49-18-17-47-35-13-14-35/h9-12,21-25,31,33,35H,3-8,13-20,26-27H2,1-2H3/t31-/m1/s1
InChIKeyDTKQNVLUWSNERM-WJOKGBTCSA-N
XLogP8.30
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.75
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (CID 68646761) is (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@@H]2CCCN(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)C2)C2CC2)cc(OCCOC2CC2)c1.
What is the InChIKey of (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The InChIKey is DTKQNVLUWSNERM-WJOKGBTCSA-N. The full InChI is InChI=1S/C40H50Cl2N2O6/c1-28-21-37(41)39(38(42)22-28)50-20-19-48-34-11-9-32(10-12-34)43-15-3-6-31(27-43)40(45)44(33-7-8-33)26-30-23-29(5-4-16-46-2)24-36(25-30)49-18-17-47-35-13-14-35/h9-12,21-25,31,33,35H,3-8,13-20,26-27H2,1-2H3/t31-/m1/s1.
What are the key properties of (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
(3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide has a molecular weight of 725.75 g/mol, XLogP of 8.30, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 68646761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).