4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide

C28H39ClFN3O4 — CID 167013065

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide (PubChem CID 167013065) has the molecular formula C28H39ClFN3O4 and a molecular weight of 536.09 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide
• PubChem CID: 167013065
• Molecular Formula: C28H39ClFN3O4
• Molecular Weight: 536.09 g/mol
• Exact Mass: 535.26
• IUPAC Name: 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide
• SMILES: CC1ON(C2CCCC2)C(C)[C@@H]1CCCNC(=O)C1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CC1C2
• InChI: InChI=1S/C28H39ClFN3O4/c1-17-22(18(2)37-33(17)20-6-3-4-7-20)8-5-11-31-27(35)23-15-28(13-19(23)14-28)32-26(34)16-36-21-9-10-24(29)25(30)12-21/h9-10,12,17-20,22-23H,3-8,11,13-16H2,1-2H3,(H,31,35)(H,32,34)/t17?,18?,19?,22-,23?,28?/m0/s1
• InChIKey: IAASBVHCRGCDIT-XVMUHJJBSA-N
• XLogP: 4.62
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.09
LogP ≤ 5	4.62
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 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide?

The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide (CID 167013065) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide.

What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide?

The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide is CC1ON(C2CCCC2)C(C)[C@@H]1CCCNC(=O)C1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CC1C2.

What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide?

The InChIKey is IAASBVHCRGCDIT-XVMUHJJBSA-N. The full InChI is InChI=1S/C28H39ClFN3O4/c1-17-22(18(2)37-33(17)20-6-3-4-7-20)8-5-11-31-27(35)23-15-28(13-19(23)14-28)32-26(34)16-36-21-9-10-24(29)25(30)12-21/h9-10,12,17-20,22-23H,3-8,11,13-16H2,1-2H3,(H,31,35)(H,32,34)/t17?,18?,19?,22-,23?,28?/m0/s1.

What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide?

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide has a molecular weight of 536.09 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide is sourced from PubChem (CID 167013065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).