[(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate

C24H22F4N2O6 — CID 68572631

About [(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate

[(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate (PubChem CID 68572631) has the molecular formula C24H22F4N2O6 and a molecular weight of 510.44 g/mol. Its IUPAC name is [(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate.

Molecular Properties

• Compound Name: [(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate
• PubChem CID: 68572631
• Molecular Formula: C24H22F4N2O6
• Molecular Weight: 510.44 g/mol
• Exact Mass: 510.14
• IUPAC Name: [(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate
• SMILES: C[C@](O)(CO)OC(=O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
• InChI: InChI=1S/C24H22F4N2O6/c1-24(33,14-31)36-21(32)16-5-2-6-17(10-16)30(13-15-4-3-9-29-12-15)18-7-8-19(34-22(25)26)20(11-18)35-23(27)28/h2-12,22-23,31,33H,13-14H2,1H3/t24-/m1/s1
• InChIKey: DIFSRKDSJSFRKZ-XMMPIXPASA-N
• XLogP: 4.48
• TPSA: 101.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.44
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate?

The IUPAC name of [(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate (CID 68572631) is [(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate.

What is the SMILES notation for [(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate?

The canonical SMILES for [(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate is C[C@](O)(CO)OC(=O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1.

What is the InChIKey of [(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate?

The InChIKey is DIFSRKDSJSFRKZ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H22F4N2O6/c1-24(33,14-31)36-21(32)16-5-2-6-17(10-16)30(13-15-4-3-9-29-12-15)18-7-8-19(34-22(25)26)20(11-18)35-23(27)28/h2-12,22-23,31,33H,13-14H2,1H3/t24-/m1/s1.

What are the key properties of [(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate?

[(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate has a molecular weight of 510.44 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate is sourced from PubChem (CID 68572631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).