(3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide

C35H42Cl3N5O3 — CID 52947917

About (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide

(3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (PubChem CID 52947917) has the molecular formula C35H42Cl3N5O3 and a molecular weight of 687.11 g/mol. Its IUPAC name is (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
• PubChem CID: 52947917
• Molecular Formula: C35H42Cl3N5O3
• Molecular Weight: 687.11 g/mol
• Exact Mass: 685.24
• IUPAC Name: (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c(Cl)cn1
• InChI: InChI=1S/C35H42Cl3N5O3/c1-22-14-30(36)34(31(37)15-22)46-27-10-12-42(21-27)33-8-5-23(17-41-33)28-9-11-39-18-29(28)35(44)43(26-6-7-26)20-24-16-25(4-3-13-45-2)40-19-32(24)38/h5,8,14-17,19,26-29,39H,3-4,6-7,9-13,18,20-21H2,1-2H3/t27-,28-,29+/m1/s1
• InChIKey: OVAYUYZHPUCXTA-NLDZOOGBSA-N
• XLogP: 6.87
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.11
LogP ≤ 5	6.87
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-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (CID 52947917) is (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-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-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@@H](Oc4c(Cl)cc(C)cc4Cl)C3)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-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?

The InChIKey is OVAYUYZHPUCXTA-NLDZOOGBSA-N. The full InChI is InChI=1S/C35H42Cl3N5O3/c1-22-14-30(36)34(31(37)15-22)46-27-10-12-42(21-27)33-8-5-23(17-41-33)28-9-11-39-18-29(28)35(44)43(26-6-7-26)20-24-16-25(4-3-13-45-2)40-19-32(24)38/h5,8,14-17,19,26-29,39H,3-4,6-7,9-13,18,20-21H2,1-2H3/t27-,28-,29+/m1/s1.

What are the key properties of (3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?

(3R,4S)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide has a molecular weight of 687.11 g/mol, XLogP of 6.87, 12 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-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 52947917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).