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

C41H51Cl2N3O8S — CID 25121821

IUPAC(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]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]2C(=O)NS(C)(=O)=O)c1
InChIInChI=1S/C41H51Cl2N3O8S/c1-26-17-37(42)39(38(43)18-26)53-16-15-52-32-10-6-29(7-11-32)34-12-13-44-23-36(34)41(48)46(31-8-9-31)24-28-19-27(5-4-14-51-2)20-33(21-28)54-25-30-22-35(30)40(47)45-55(3,49)50/h6-7,10-11,17-21,30-31,34-36,44H,4-5,8-9,12-16,22-25H2,1-3H3,(H,45,47)/t30-,34+,35+,36-/m0/s1
InChIKeyGVPWTNYUPQDJAS-DVUGKLHBSA-N
MW816.84 g/mol
LogP6.31
Rot. Bonds19

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

(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 25121821) has the molecular formula C41H51Cl2N3O8S and a molecular weight of 816.84 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]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-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperidine-3-carboxamide
PubChem CID25121821
Molecular FormulaC41H51Cl2N3O8S
Molecular Weight816.84 g/mol
Exact Mass815.28
IUPAC Name(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]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]2C(=O)NS(C)(=O)=O)c1
InChIInChI=1S/C41H51Cl2N3O8S/c1-26-17-37(42)39(38(43)18-26)53-16-15-52-32-10-6-29(7-11-32)34-12-13-44-23-36(34)41(48)46(31-8-9-31)24-28-19-27(5-4-14-51-2)20-33(21-28)54-25-30-22-35(30)40(47)45-55(3,49)50/h6-7,10-11,17-21,30-31,34-36,44H,4-5,8-9,12-16,22-25H2,1-3H3,(H,45,47)/t30-,34+,35+,36-/m0/s1
InChIKeyGVPWTNYUPQDJAS-DVUGKLHBSA-N
XLogP6.31
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.84
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]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-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]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-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperidine-3-carboxamide (CID 25121821) is (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]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-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]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-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]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]2C(=O)NS(C)(=O)=O)c1.
What is the InChIKey of (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is GVPWTNYUPQDJAS-DVUGKLHBSA-N. The full InChI is InChI=1S/C41H51Cl2N3O8S/c1-26-17-37(42)39(38(43)18-26)53-16-15-52-32-10-6-29(7-11-32)34-12-13-44-23-36(34)41(48)46(31-8-9-31)24-28-19-27(5-4-14-51-2)20-33(21-28)54-25-30-22-35(30)40(47)45-55(3,49)50/h6-7,10-11,17-21,30-31,34-36,44H,4-5,8-9,12-16,22-25H2,1-3H3,(H,45,47)/t30-,34+,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-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 816.84 g/mol, XLogP of 6.31, 19 rotatable bonds, 2 hydrogen bond donors, and 9 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-(3-methoxypropyl)-5-[[(1R,2R)-2-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 25121821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).