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

C35H42Cl3N3O3 — CID 12001953

About (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)ethyl]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)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (PubChem CID 12001953) has the molecular formula C35H42Cl3N3O3 and a molecular weight of 659.10 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)ethyl]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)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
• PubChem CID: 12001953
• Molecular Formula: C35H42Cl3N3O3
• Molecular Weight: 659.10 g/mol
• Exact Mass: 657.23
• IUPAC Name: (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
• SMILES: CCNCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
• InChI: InChI=1S/C35H42Cl3N3O3/c1-3-39-14-12-24-4-11-31(36)26(20-24)22-41(27-7-8-27)35(42)30-21-40-15-13-29(30)25-5-9-28(10-6-25)43-16-17-44-34-32(37)18-23(2)19-33(34)38/h4-6,9-11,18-20,27,29-30,39-40H,3,7-8,12-17,21-22H2,1-2H3/t29-,30+/m1/s1
• InChIKey: KXNILSUQHBEFOR-IHLOFXLRSA-N
• XLogP: 7.45
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.10
LogP ≤ 5	7.45
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)ethyl]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)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (CID 12001953) is (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)ethyl]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)ethyl]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)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is CCNCCc1ccc(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)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?

The InChIKey is KXNILSUQHBEFOR-IHLOFXLRSA-N. The full InChI is InChI=1S/C35H42Cl3N3O3/c1-3-39-14-12-24-4-11-31(36)26(20-24)22-41(27-7-8-27)35(42)30-21-40-15-13-29(30)25-5-9-28(10-6-25)43-16-17-44-34-32(37)18-23(2)19-33(34)38/h4-6,9-11,18-20,27,29-30,39-40H,3,7-8,12-17,21-22H2,1-2H3/t29-,30+/m1/s1.

What are the key properties of (3R,4S)-N-[[2-chloro-5-[2-(ethylamino)ethyl]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)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide has a molecular weight of 659.10 g/mol, XLogP of 7.45, 14 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)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 12001953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).