3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide

C34H33F2N3O3 — CID 134391691

About 3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide

3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide (PubChem CID 134391691) has the molecular formula C34H33F2N3O3 and a molecular weight of 569.65 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide.

Molecular Properties

• Compound Name: 3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
• PubChem CID: 134391691
• Molecular Formula: C34H33F2N3O3
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.25
• IUPAC Name: 3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
• SMILES: Cc1ccc(-c2cc(NC(=O)c3ccc(O[C@@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@@H]2CCNC2)cc1
• InChI: InChI=1S/C34H33F2N3O3/c1-21-2-4-22(5-3-21)29-18-25(8-11-33(29)42-27-13-15-38-20-27)39-34(40)24-7-10-32(41-26-12-14-37-19-26)28(16-24)23-6-9-30(35)31(36)17-23/h2-11,16-18,26-27,37-38H,12-15,19-20H2,1H3,(H,39,40)/t26-,27-/m1/s1
• InChIKey: ZOPTZQWQJXLQFA-KAYWLYCHSA-N
• XLogP: 6.34
• TPSA: 71.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide?

The IUPAC name of 3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide (CID 134391691) is 3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide.

What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide?

The canonical SMILES for 3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide is Cc1ccc(-c2cc(NC(=O)c3ccc(O[C@@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@@H]2CCNC2)cc1.

What is the InChIKey of 3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide?

The InChIKey is ZOPTZQWQJXLQFA-KAYWLYCHSA-N. The full InChI is InChI=1S/C34H33F2N3O3/c1-21-2-4-22(5-3-21)29-18-25(8-11-33(29)42-27-13-15-38-20-27)39-34(40)24-7-10-32(41-26-12-14-37-19-26)28(16-24)23-6-9-30(35)31(36)17-23/h2-11,16-18,26-27,37-38H,12-15,19-20H2,1H3,(H,39,40)/t26-,27-/m1/s1.

What are the key properties of 3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide?

3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide has a molecular weight of 569.65 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide is sourced from PubChem (CID 134391691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).