3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide

C34H32F3N3O3 — CID 122623379

About 3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide

3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide (PubChem CID 122623379) has the molecular formula C34H32F3N3O3 and a molecular weight of 587.64 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide.

Molecular Properties

• Compound Name: 3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide
• PubChem CID: 122623379
• Molecular Formula: C34H32F3N3O3
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.24
• IUPAC Name: 3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide
• SMILES: Cc1cc(F)ccc1-c1cc(NC(=O)c2ccc(OC3CCNC3)c(-c3ccc(F)c(F)c3)c2)ccc1OC1CCNC1
• InChI: InChI=1S/C34H32F3N3O3/c1-20-14-23(35)4-6-27(20)29-17-24(5-9-33(29)43-26-11-13-39-19-26)40-34(41)22-3-8-32(42-25-10-12-38-18-25)28(15-22)21-2-7-30(36)31(37)16-21/h2-9,14-17,25-26,38-39H,10-13,18-19H2,1H3,(H,40,41)
• InChIKey: DBPLINMPFWRSDT-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 71.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	6.48
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-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide?

The IUPAC name of 3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide (CID 122623379) is 3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide.

What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide?

The canonical SMILES for 3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide is Cc1cc(F)ccc1-c1cc(NC(=O)c2ccc(OC3CCNC3)c(-c3ccc(F)c(F)c3)c2)ccc1OC1CCNC1.

What is the InChIKey of 3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide?

The InChIKey is DBPLINMPFWRSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N3O3/c1-20-14-23(35)4-6-27(20)29-17-24(5-9-33(29)43-26-11-13-39-19-26)40-34(41)22-3-8-32(42-25-10-12-38-18-25)28(15-22)21-2-7-30(36)31(37)16-21/h2-9,14-17,25-26,38-39H,10-13,18-19H2,1H3,(H,40,41).

What are the key properties of 3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide?

3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide has a molecular weight of 587.64 g/mol, XLogP of 6.48, 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-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide is sourced from PubChem (CID 122623379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).