3-[[5-chloro-4-(1-cyclopropyl-3-methylbutyl)-2-pyridinyl]oxymethyl]-4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazole

C31H36ClFN2O3 — CID 145258884

About 3-[[5-chloro-4-(1-cyclopropyl-3-methylbutyl)-2-pyridinyl]oxymethyl]-4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazole

3-[[5-chloro-4-(1-cyclopropyl-3-methylbutyl)-2-pyridinyl]oxymethyl]-4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazole (PubChem CID 145258884) has the molecular formula C31H36ClFN2O3 and a molecular weight of 539.09 g/mol. Its IUPAC name is 3-[[5-chloro-4-(1-cyclopropyl-3-methylbutyl)-2-pyridinyl]oxymethyl]-4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[[5-chloro-4-(1-cyclopropyl-3-methylbutyl)-2-pyridinyl]oxymethyl]-4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazole
• PubChem CID: 145258884
• Molecular Formula: C31H36ClFN2O3
• Molecular Weight: 539.09 g/mol
• Exact Mass: 538.24
• IUPAC Name: 3-[[5-chloro-4-(1-cyclopropyl-3-methylbutyl)-2-pyridinyl]oxymethyl]-4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazole
• SMILES: COc1ccc(F)c(-c2onc(COc3cc(C(CC(C)C)C4CC4)c(Cl)cn3)c2C2=CCCC2(C)C)c1
• InChI: InChI=1S/C31H36ClFN2O3/c1-18(2)13-21(19-8-9-19)22-15-28(34-16-25(22)32)37-17-27-29(24-7-6-12-31(24,3)4)30(38-35-27)23-14-20(36-5)10-11-26(23)33/h7,10-11,14-16,18-19,21H,6,8-9,12-13,17H2,1-5H3
• InChIKey: PMAIJPCEJXUWTG-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 57.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.09
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-(1-cyclopropyl-3-methylbutyl)-2-pyridinyl]oxymethyl]-4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazole?

The IUPAC name of 3-[[5-chloro-4-(1-cyclopropyl-3-methylbutyl)-2-pyridinyl]oxymethyl]-4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazole (CID 145258884) is 3-[[5-chloro-4-(1-cyclopropyl-3-methylbutyl)-2-pyridinyl]oxymethyl]-4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazole.

What is the SMILES notation for 3-[[5-chloro-4-(1-cyclopropyl-3-methylbutyl)-2-pyridinyl]oxymethyl]-4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazole?

The canonical SMILES for 3-[[5-chloro-4-(1-cyclopropyl-3-methylbutyl)-2-pyridinyl]oxymethyl]-4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazole is COc1ccc(F)c(-c2onc(COc3cc(C(CC(C)C)C4CC4)c(Cl)cn3)c2C2=CCCC2(C)C)c1.

What is the InChIKey of 3-[[5-chloro-4-(1-cyclopropyl-3-methylbutyl)-2-pyridinyl]oxymethyl]-4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazole?

The InChIKey is PMAIJPCEJXUWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN2O3/c1-18(2)13-21(19-8-9-19)22-15-28(34-16-25(22)32)37-17-27-29(24-7-6-12-31(24,3)4)30(38-35-27)23-14-20(36-5)10-11-26(23)33/h7,10-11,14-16,18-19,21H,6,8-9,12-13,17H2,1-5H3.

What are the key properties of 3-[[5-chloro-4-(1-cyclopropyl-3-methylbutyl)-2-pyridinyl]oxymethyl]-4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazole?

3-[[5-chloro-4-(1-cyclopropyl-3-methylbutyl)-2-pyridinyl]oxymethyl]-4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazole has a molecular weight of 539.09 g/mol, XLogP of 8.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-4-(1-cyclopropyl-3-methylbutyl)-2-pyridinyl]oxymethyl]-4-(5,5-dimethylcyclopenten-1-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 145258884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).