2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide

C22H21ClFN3O5 — CID 155303171

About 2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide (PubChem CID 155303171) has the molecular formula C22H21ClFN3O5 and a molecular weight of 461.88 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide
• PubChem CID: 155303171
• Molecular Formula: C22H21ClFN3O5
• Molecular Weight: 461.88 g/mol
• Exact Mass: 461.12
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC1=C2CC(NC(=O)COc3cccnc3)(C2)[C@@H](O)C1
• InChI: InChI=1S/C22H21ClFN3O5/c23-16-4-3-14(6-17(16)24)31-11-20(29)26-18-7-19(28)22(8-13(18)9-22)27-21(30)12-32-15-2-1-5-25-10-15/h1-6,10,19,28H,7-9,11-12H2,(H,26,29)(H,27,30)/t19-/m0/s1
• InChIKey: DAAMHZGOVTZFAL-IBGZPJMESA-N
• XLogP: 2.12
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.88
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide (CID 155303171) is 2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide?

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC1=C2CC(NC(=O)COc3cccnc3)(C2)[C@@H](O)C1.

What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide?

The InChIKey is DAAMHZGOVTZFAL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21ClFN3O5/c23-16-4-3-14(6-17(16)24)31-11-20(29)26-18-7-19(28)22(8-13(18)9-22)27-21(30)12-32-15-2-1-5-25-10-15/h1-6,10,19,28H,7-9,11-12H2,(H,26,29)(H,27,30)/t19-/m0/s1.

What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide?

2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide has a molecular weight of 461.88 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide is sourced from PubChem (CID 155303171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).