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

C35H40Cl3N3O4 — CID 52944247

About (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide

(3R,4S)-N-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (PubChem CID 52944247) has the molecular formula C35H40Cl3N3O4 and a molecular weight of 673.08 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
• PubChem CID: 52944247
• Molecular Formula: C35H40Cl3N3O4
• Molecular Weight: 673.08 g/mol
• Exact Mass: 671.21
• IUPAC Name: (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
• SMILES: CCNC(=O)Cc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
• InChI: InChI=1S/C35H40Cl3N3O4/c1-3-40-33(42)19-23-4-11-30(36)25(18-23)21-41(26-7-8-26)35(43)29-20-39-13-12-28(29)24-5-9-27(10-6-24)44-14-15-45-34-31(37)16-22(2)17-32(34)38/h4-6,9-11,16-18,26,28-29,39H,3,7-8,12-15,19-21H2,1-2H3,(H,40,42)/t28-,29+/m1/s1
• InChIKey: TVMDRXNOEWPGJS-WDYNHAJCSA-N
• XLogP: 6.98
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.08
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (CID 52944247) is (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]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-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is CCNC(=O)Cc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1.

What is the InChIKey of (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?

The InChIKey is TVMDRXNOEWPGJS-WDYNHAJCSA-N. The full InChI is InChI=1S/C35H40Cl3N3O4/c1-3-40-33(42)19-23-4-11-30(36)25(18-23)21-41(26-7-8-26)35(43)29-20-39-13-12-28(29)24-5-9-27(10-6-24)44-14-15-45-34-31(37)16-22(2)17-32(34)38/h4-6,9-11,16-18,26,28-29,39H,3,7-8,12-15,19-21H2,1-2H3,(H,40,42)/t28-,29+/m1/s1.

What are the key properties of (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?

(3R,4S)-N-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide has a molecular weight of 673.08 g/mol, XLogP of 6.98, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 52944247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).