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

C33H39Cl3N4O4 — CID 52941842

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

(3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide (PubChem CID 52941842) has the molecular formula C33H39Cl3N4O4 and a molecular weight of 662.06 g/mol. Its IUPAC name is (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide
• PubChem CID: 52941842
• Molecular Formula: C33H39Cl3N4O4
• Molecular Weight: 662.06 g/mol
• Exact Mass: 660.20
• IUPAC Name: (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)cn1
• InChI: InChI=1S/C33H39Cl3N4O4/c1-21-14-28(34)32(29(35)15-21)44-13-12-43-31-8-5-22(17-39-31)26-9-10-37-18-27(26)33(41)40(25-6-7-25)20-23-16-24(4-3-11-42-2)38-19-30(23)36/h5,8,14-17,19,25-27,37H,3-4,6-7,9-13,18,20H2,1-2H3/t26-,27+/m1/s1
• InChIKey: GPRLYCHBUQXMSR-SXOMAYOGSA-N
• XLogP: 6.67
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.06
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide (CID 52941842) is (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)cn1.

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

The InChIKey is GPRLYCHBUQXMSR-SXOMAYOGSA-N. The full InChI is InChI=1S/C33H39Cl3N4O4/c1-21-14-28(34)32(29(35)15-21)44-13-12-43-31-8-5-22(17-39-31)26-9-10-37-18-27(26)33(41)40(25-6-7-25)20-23-16-24(4-3-11-42-2)38-19-30(23)36/h5,8,14-17,19,25-27,37H,3-4,6-7,9-13,18,20H2,1-2H3/t26-,27+/m1/s1.

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

(3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide has a molecular weight of 662.06 g/mol, XLogP of 6.67, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 52941842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).