3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride

C34H36Cl2F2N4O5S — CID 155527671

About 3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride

3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride (PubChem CID 155527671) has the molecular formula C34H36Cl2F2N4O5S and a molecular weight of 721.65 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride.

Molecular Properties

• Compound Name: 3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
• PubChem CID: 155527671
• Molecular Formula: C34H36Cl2F2N4O5S
• Molecular Weight: 721.65 g/mol
• Exact Mass: 720.18
• IUPAC Name: 3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
• SMILES: CS(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1.Cl.Cl
• InChI: InChI=1S/C34H34F2N4O5S.2ClH/c1-46(42,43)40-25-4-2-3-21(15-25)29-18-24(7-10-33(29)45-27-12-14-38-20-27)39-34(41)23-6-9-32(44-26-11-13-37-19-26)28(16-23)22-5-8-30(35)31(36)17-22;;/h2-10,15-18,26-27,37-38,40H,11-14,19-20H2,1H3,(H,39,41);2*1H/t26-,27-;;/m0../s1
• InChIKey: WBUCJFNLJGZXKJ-OKOKNOAKSA-N
• XLogP: 6.25
• TPSA: 117.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.65
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?

The IUPAC name of 3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride (CID 155527671) is 3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride.

What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?

The canonical SMILES for 3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride is CS(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1.Cl.Cl.

What is the InChIKey of 3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?

The InChIKey is WBUCJFNLJGZXKJ-OKOKNOAKSA-N. The full InChI is InChI=1S/C34H34F2N4O5S.2ClH/c1-46(42,43)40-25-4-2-3-21(15-25)29-18-24(7-10-33(29)45-27-12-14-38-20-27)39-34(41)23-6-9-32(44-26-11-13-37-19-26)28(16-23)22-5-8-30(35)31(36)17-22;;/h2-10,15-18,26-27,37-38,40H,11-14,19-20H2,1H3,(H,39,41);2*1H/t26-,27-;;/m0../s1.

What are the key properties of 3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?

3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride has a molecular weight of 721.65 g/mol, XLogP of 6.25, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-difluorophenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride is sourced from PubChem (CID 155527671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).