3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide

C35H36FN3O3 — CID 134391697

About 3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide

3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide (PubChem CID 134391697) has the molecular formula C35H36FN3O3 and a molecular weight of 565.69 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide.

Molecular Properties

• Compound Name: 3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
• PubChem CID: 134391697
• Molecular Formula: C35H36FN3O3
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.27
• IUPAC Name: 3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
• SMILES: Cc1cc(-c2cc(C(=O)Nc3ccc(O[C@H]4CCNC4)c(-c4ccccc4C)c3)ccc2O[C@H]2CCNC2)ccc1F
• InChI: InChI=1S/C35H36FN3O3/c1-22-5-3-4-6-29(22)31-19-26(9-12-34(31)42-28-14-16-38-21-28)39-35(40)25-8-11-33(41-27-13-15-37-20-27)30(18-25)24-7-10-32(36)23(2)17-24/h3-12,17-19,27-28,37-38H,13-16,20-21H2,1-2H3,(H,39,40)/t27-,28-/m0/s1
• InChIKey: DEJYBAWZGWLUBJ-NSOVKSMOSA-N
• XLogP: 6.51
• 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	565.69
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?

The IUPAC name of 3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide (CID 134391697) is 3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide.

What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?

The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide is Cc1cc(-c2cc(C(=O)Nc3ccc(O[C@H]4CCNC4)c(-c4ccccc4C)c3)ccc2O[C@H]2CCNC2)ccc1F.

What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?

The InChIKey is DEJYBAWZGWLUBJ-NSOVKSMOSA-N. The full InChI is InChI=1S/C35H36FN3O3/c1-22-5-3-4-6-29(22)31-19-26(9-12-34(31)42-28-14-16-38-21-28)39-35(40)25-8-11-33(41-27-13-15-37-20-27)30(18-25)24-7-10-32(36)23(2)17-24/h3-12,17-19,27-28,37-38H,13-16,20-21H2,1-2H3,(H,39,40)/t27-,28-/m0/s1.

What are the key properties of 3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?

3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide has a molecular weight of 565.69 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide is sourced from PubChem (CID 134391697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).