methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate

C27H22F5N3O6 — CID 135330935

About methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 135330935) has the molecular formula C27H22F5N3O6 and a molecular weight of 579.48 g/mol. Its IUPAC name is methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate
• PubChem CID: 135330935
• Molecular Formula: C27H22F5N3O6
• Molecular Weight: 579.48 g/mol
• Exact Mass: 579.14
• IUPAC Name: methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate
• SMILES: COC(=O)C12CC(COc3cc(C(F)(F)F)nn3-c3cccc(C(=O)N(C)c4ccc5c(c4)OC(F)(F)O5)c3)(C1)C2
• InChI: InChI=1S/C27H22F5N3O6/c1-34(16-6-7-18-19(9-16)41-27(31,32)40-18)22(36)15-4-3-5-17(8-15)35-21(10-20(33-35)26(28,29)30)39-14-24-11-25(12-24,13-24)23(37)38-2/h3-10H,11-14H2,1-2H3
• InChIKey: YGACDYLKSVVSAX-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 92.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.48
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate?

The IUPAC name of methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate (CID 135330935) is methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate.

What is the SMILES notation for methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate?

The canonical SMILES for methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(COc3cc(C(F)(F)F)nn3-c3cccc(C(=O)N(C)c4ccc5c(c4)OC(F)(F)O5)c3)(C1)C2.

What is the InChIKey of methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate?

The InChIKey is YGACDYLKSVVSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N3O6/c1-34(16-6-7-18-19(9-16)41-27(31,32)40-18)22(36)15-4-3-5-17(8-15)35-21(10-20(33-35)26(28,29)30)39-14-24-11-25(12-24,13-24)23(37)38-2/h3-10H,11-14H2,1-2H3.

What are the key properties of methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate?

methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 579.48 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 135330935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).