N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide

C21H22ClN3O3 — CID 158400664

About N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide

N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide (PubChem CID 158400664) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide
• PubChem CID: 158400664
• Molecular Formula: C21H22ClN3O3
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.13
• IUPAC Name: N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide
• SMILES: Cc1cc(OCC(=O)NC23CCC(NC(=O)c4ccccn4)(C2)C3)ccc1Cl
• InChI: InChI=1S/C21H22ClN3O3/c1-14-10-15(5-6-16(14)22)28-11-18(26)24-20-7-8-21(12-20,13-20)25-19(27)17-4-2-3-9-23-17/h2-6,9-10H,7-8,11-13H2,1H3,(H,24,26)(H,25,27)
• InChIKey: VYPJKGCNRZORHA-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide?

The IUPAC name of N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide (CID 158400664) is N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide?

The canonical SMILES for N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide is Cc1cc(OCC(=O)NC23CCC(NC(=O)c4ccccn4)(C2)C3)ccc1Cl.

What is the InChIKey of N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide?

The InChIKey is VYPJKGCNRZORHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-14-10-15(5-6-16(14)22)28-11-18(26)24-20-7-8-21(12-20,13-20)25-19(27)17-4-2-3-9-23-17/h2-6,9-10H,7-8,11-13H2,1H3,(H,24,26)(H,25,27).

What are the key properties of N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide?

N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide is sourced from PubChem (CID 158400664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).