3-(4-fluoro-3-methylphenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide

C35H37FN4O5S — CID 134391713

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

3-(4-fluoro-3-methylphenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide (PubChem CID 134391713) has the molecular formula C35H37FN4O5S and a molecular weight of 644.77 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide.

Molecular Properties

• Compound Name: 3-(4-fluoro-3-methylphenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
• PubChem CID: 134391713
• Molecular Formula: C35H37FN4O5S
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.25
• IUPAC Name: 3-(4-fluoro-3-methylphenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
• SMILES: Cc1cc(-c2cc(C(=O)Nc3ccc(O[C@@H]4CCNC4)c(-c4cccc(NS(C)(=O)=O)c4)c3)ccc2O[C@H]2CCNC2)ccc1F
• InChI: InChI=1S/C35H37FN4O5S/c1-22-16-24(6-9-32(22)36)30-18-25(7-10-33(30)44-28-12-14-37-20-28)35(41)39-26-8-11-34(45-29-13-15-38-21-29)31(19-26)23-4-3-5-27(17-23)40-46(2,42)43/h3-11,16-19,28-29,37-38,40H,12-15,20-21H2,1-2H3,(H,39,41)/t28-,29+/m0/s1
• InChIKey: ASAVOBXWMNFEAA-URLMMPGGSA-N
• XLogP: 5.57
• TPSA: 117.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(4-fluoro-3-methylphenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide (CID 134391713) is 3-(4-fluoro-3-methylphenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide.

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

The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide is Cc1cc(-c2cc(C(=O)Nc3ccc(O[C@@H]4CCNC4)c(-c4cccc(NS(C)(=O)=O)c4)c3)ccc2O[C@H]2CCNC2)ccc1F.

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

The InChIKey is ASAVOBXWMNFEAA-URLMMPGGSA-N. The full InChI is InChI=1S/C35H37FN4O5S/c1-22-16-24(6-9-32(22)36)30-18-25(7-10-33(30)44-28-12-14-37-20-28)35(41)39-26-8-11-34(45-29-13-15-38-21-29)31(19-26)23-4-3-5-27(17-23)40-46(2,42)43/h3-11,16-19,28-29,37-38,40H,12-15,20-21H2,1-2H3,(H,39,41)/t28-,29+/m0/s1.

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

3-(4-fluoro-3-methylphenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide has a molecular weight of 644.77 g/mol, XLogP of 5.57, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-3-methylphenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide is sourced from PubChem (CID 134391713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).