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

C33H30F3N3O3 — CID 122634556

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

3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide (PubChem CID 122634556) has the molecular formula C33H30F3N3O3 and a molecular weight of 573.62 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide.

Molecular Properties

• Compound Name: 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
• PubChem CID: 122634556
• Molecular Formula: C33H30F3N3O3
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.22
• IUPAC Name: 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
• SMILES: O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
• InChI: InChI=1S/C33H30F3N3O3/c34-23-5-1-20(2-6-23)28-17-24(7-10-32(28)42-26-12-14-38-19-26)39-33(40)22-4-9-31(41-25-11-13-37-18-25)27(15-22)21-3-8-29(35)30(36)16-21/h1-10,15-17,25-26,37-38H,11-14,18-19H2,(H,39,40)/t25-,26+/m1/s1
• InChIKey: SWJCFZKBYJYTCH-FTJBHMTQSA-N
• XLogP: 6.17
• 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	573.62
LogP ≤ 5	6.17
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-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide?

The IUPAC name of 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide (CID 122634556) is 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide.

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

The canonical SMILES for 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide is O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1.

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

The InChIKey is SWJCFZKBYJYTCH-FTJBHMTQSA-N. The full InChI is InChI=1S/C33H30F3N3O3/c34-23-5-1-20(2-6-23)28-17-24(7-10-32(28)42-26-12-14-38-19-26)39-33(40)22-4-9-31(41-25-11-13-37-18-25)27(15-22)21-3-8-29(35)30(36)16-21/h1-10,15-17,25-26,37-38H,11-14,18-19H2,(H,39,40)/t25-,26+/m1/s1.

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

3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide has a molecular weight of 573.62 g/mol, XLogP of 6.17, 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-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide is sourced from PubChem (CID 122634556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).