3-[3-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N,2-dimethylbenzamide

C35H35ClF2N2O4 — CID 129049859

About 3-[3-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N,2-dimethylbenzamide

3-[3-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N,2-dimethylbenzamide (PubChem CID 129049859) has the molecular formula C35H35ClF2N2O4 and a molecular weight of 621.12 g/mol. Its IUPAC name is 3-[3-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N,2-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[3-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N,2-dimethylbenzamide
• PubChem CID: 129049859
• Molecular Formula: C35H35ClF2N2O4
• Molecular Weight: 621.12 g/mol
• Exact Mass: 620.23
• IUPAC Name: 3-[3-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N,2-dimethylbenzamide
• SMILES: CNC(=O)c1cccc(-c2cccc(COc3cc(OCc4cc(F)cc(F)c4)c(CN4CCC(O)C4)cc3Cl)c2C)c1C
• InChI: InChI=1S/C35H35ClF2N2O4/c1-21-24(6-4-7-29(21)30-8-5-9-31(22(30)2)35(42)39-3)20-44-34-16-33(43-19-23-12-26(37)15-27(38)13-23)25(14-32(34)36)17-40-11-10-28(41)18-40/h4-9,12-16,28,41H,10-11,17-20H2,1-3H3,(H,39,42)
• InChIKey: ZICPYRVABBLNTC-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.12
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N,2-dimethylbenzamide?

The IUPAC name of 3-[3-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N,2-dimethylbenzamide (CID 129049859) is 3-[3-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N,2-dimethylbenzamide.

What is the SMILES notation for 3-[3-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N,2-dimethylbenzamide?

The canonical SMILES for 3-[3-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N,2-dimethylbenzamide is CNC(=O)c1cccc(-c2cccc(COc3cc(OCc4cc(F)cc(F)c4)c(CN4CCC(O)C4)cc3Cl)c2C)c1C.

What is the InChIKey of 3-[3-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N,2-dimethylbenzamide?

The InChIKey is ZICPYRVABBLNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClF2N2O4/c1-21-24(6-4-7-29(21)30-8-5-9-31(22(30)2)35(42)39-3)20-44-34-16-33(43-19-23-12-26(37)15-27(38)13-23)25(14-32(34)36)17-40-11-10-28(41)18-40/h4-9,12-16,28,41H,10-11,17-20H2,1-3H3,(H,39,42).

What are the key properties of 3-[3-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N,2-dimethylbenzamide?

3-[3-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N,2-dimethylbenzamide has a molecular weight of 621.12 g/mol, XLogP of 6.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]methyl]-2-methylphenyl]-N,2-dimethylbenzamide is sourced from PubChem (CID 129049859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).