4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide

C28H39ClFN3O4 — CID 167013039

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide (PubChem CID 167013039) 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-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
• PubChem CID: 167013039
• Molecular Formula: C28H39ClFN3O4
• Molecular Weight: 536.09 g/mol
• Exact Mass: 535.26
• IUPAC Name: 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
• SMILES: CC1OC(CNC(=O)C2CC(NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)NC1C1CCCCCC1
• InChI: InChI=1S/C28H39ClFN3O4/c1-16-27(17-6-4-2-3-5-7-17)33-26(37-16)14-31-28(35)21-13-24(19-10-18(21)11-19)32-25(34)15-36-20-8-9-22(29)23(30)12-20/h8-9,12,16-19,21,24,26-27,33H,2-7,10-11,13-15H2,1H3,(H,31,35)(H,32,34)
• InChIKey: UJRDMQCVUCLQBM-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.09
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?

The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide (CID 167013039) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide.

What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?

The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide is CC1OC(CNC(=O)C2CC(NC(=O)COc3ccc(Cl)c(F)c3)C3CC2C3)NC1C1CCCCCC1.

What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?

The InChIKey is UJRDMQCVUCLQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClFN3O4/c1-16-27(17-6-4-2-3-5-7-17)33-26(37-16)14-31-28(35)21-13-24(19-10-18(21)11-19)32-25(34)15-36-20-8-9-22(29)23(30)12-20/h8-9,12,16-19,21,24,26-27,33H,2-7,10-11,13-15H2,1H3,(H,31,35)(H,32,34).

What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide has a molecular weight of 536.09 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 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-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide is sourced from PubChem (CID 167013039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).