N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide

C29H22F5N3O5 — CID 142428816

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide (PubChem CID 142428816) has the molecular formula C29H22F5N3O5 and a molecular weight of 587.50 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide
• PubChem CID: 142428816
• Molecular Formula: C29H22F5N3O5
• Molecular Weight: 587.50 g/mol
• Exact Mass: 587.15
• IUPAC Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide
• SMILES: CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2C(OCc2ccccc2)COC3)c1)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C29H22F5N3O5/c1-36(19-10-11-22-23(13-19)42-29(33,34)41-22)27(38)18-8-5-9-20(12-18)37-25-21(26(35-37)28(30,31)32)15-39-16-24(25)40-14-17-6-3-2-4-7-17/h2-13,24H,14-16H2,1H3
• InChIKey: KTYUYVLCEHCQKR-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 75.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.50
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide?

The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide (CID 142428816) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide.

What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide?

The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide is CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2C(OCc2ccccc2)COC3)c1)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide?

The InChIKey is KTYUYVLCEHCQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5N3O5/c1-36(19-10-11-22-23(13-19)42-29(33,34)41-22)27(38)18-8-5-9-20(12-18)37-25-21(26(35-37)28(30,31)32)15-39-16-24(25)40-14-17-6-3-2-4-7-17/h2-13,24H,14-16H2,1H3.

What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide?

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide has a molecular weight of 587.50 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methyl-3-[7-phenylmethoxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl]benzamide is sourced from PubChem (CID 142428816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).