N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(4-fluoro-3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;bis(3-(3,4-difluorophenyl)-N-[3-(3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide)

C103H99F5N10O9 — CID 158946545

About N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(4-fluoro-3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;bis(3-(3,4-difluorophenyl)-N-[3-(3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide)

N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(4-fluoro-3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;bis(3-(3,4-difluorophenyl)-N-[3-(3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide) (PubChem CID 158946545) has the molecular formula C103H99F5N10O9 and a molecular weight of 1715.98 g/mol. Its IUPAC name is N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(4-fluoro-3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;bis(3-(3,4-difluorophenyl)-N-[3-(3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide).

Molecular Properties

• Compound Name: N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(4-fluoro-3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;bis(3-(3,4-difluorophenyl)-N-[3-(3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide)
• PubChem CID: 158946545
• Molecular Formula: C103H99F5N10O9
• Molecular Weight: 1715.98 g/mol
• Exact Mass: 1714.75
• IUPAC Name: N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(4-fluoro-3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;bis(3-(3,4-difluorophenyl)-N-[3-(3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide)
• SMILES: Cc1cc(-c2cc(C(=O)Nc3ccc(O[C@H]4CCNC4)c(-c4cccc(C#N)c4)c3)ccc2O[C@H]2CCNC2)ccc1F.Cc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1.Cc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1
• InChI: InChI=1S/C35H33FN4O3.2C34H33F2N3O3/c1-22-15-25(5-8-32(22)36)30-17-26(6-9-33(30)42-28-11-13-38-20-28)35(41)40-27-7-10-34(43-29-12-14-39-21-29)31(18-27)24-4-2-3-23(16-24)19-37;2*1-21-3-2-4-22(15-21)29-18-25(7-10-33(29)42-27-12-14-38-20-27)39-34(40)24-6-9-32(41-26-11-13-37-19-26)28(16-24)23-5-8-30(35)31(36)17-23/h2-10,15-18,28-29,38-39H,11-14,20-21H2,1H3,(H,40,41);2*2-10,15-18,26-27,37-38H,11-14,19-20H2,1H3,(H,39,40)/t28-,29-;2*26-,27-/m000/s1
• InChIKey: JKWVLOPYTHMHJA-GYBANRDISA-N
• XLogP: 18.76
• TPSA: 238.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1715.98
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(4-fluoro-3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;bis(3-(3,4-difluorophenyl)-N-[3-(3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide)?

The IUPAC name of N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(4-fluoro-3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;bis(3-(3,4-difluorophenyl)-N-[3-(3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide) (CID 158946545) is N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(4-fluoro-3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;bis(3-(3,4-difluorophenyl)-N-[3-(3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide).

What is the SMILES notation for N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(4-fluoro-3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;bis(3-(3,4-difluorophenyl)-N-[3-(3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide)?

The canonical SMILES for N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(4-fluoro-3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;bis(3-(3,4-difluorophenyl)-N-[3-(3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide) is Cc1cc(-c2cc(C(=O)Nc3ccc(O[C@H]4CCNC4)c(-c4cccc(C#N)c4)c3)ccc2O[C@H]2CCNC2)ccc1F.Cc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1.Cc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1.

What is the InChIKey of N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(4-fluoro-3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;bis(3-(3,4-difluorophenyl)-N-[3-(3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide)?

The InChIKey is JKWVLOPYTHMHJA-GYBANRDISA-N. The full InChI is InChI=1S/C35H33FN4O3.2C34H33F2N3O3/c1-22-15-25(5-8-32(22)36)30-17-26(6-9-33(30)42-28-11-13-38-20-28)35(41)40-27-7-10-34(43-29-12-14-39-21-29)31(18-27)24-4-2-3-23(16-24)19-37;2*1-21-3-2-4-22(15-21)29-18-25(7-10-33(29)42-27-12-14-38-20-27)39-34(40)24-6-9-32(41-26-11-13-37-19-26)28(16-24)23-5-8-30(35)31(36)17-23/h2-10,15-18,28-29,38-39H,11-14,20-21H2,1H3,(H,40,41);2*2-10,15-18,26-27,37-38H,11-14,19-20H2,1H3,(H,39,40)/t28-,29-;2*26-,27-/m000/s1.

What are the key properties of N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(4-fluoro-3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;bis(3-(3,4-difluorophenyl)-N-[3-(3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide)?

N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(4-fluoro-3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;bis(3-(3,4-difluorophenyl)-N-[3-(3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide) has a molecular weight of 1715.98 g/mol, XLogP of 18.76, 24 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(4-fluoro-3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;bis(3-(3,4-difluorophenyl)-N-[3-(3-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide) is sourced from PubChem (CID 158946545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).