N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide

C29H31F3N2O4 — CID 123737594

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide (PubChem CID 123737594) has the molecular formula C29H31F3N2O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide
• PubChem CID: 123737594
• Molecular Formula: C29H31F3N2O4
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.22
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C(F)(F)CCc1ccc2cc(F)ccc2c1
• InChI: InChI=1S/C29H31F3N2O4/c30-23-7-5-20-15-19(3-4-21(20)16-23)9-10-29(31,32)28(36)33-24(18-34-11-1-2-12-34)27(35)22-6-8-25-26(17-22)38-14-13-37-25/h3-8,15-17,24,27,35H,1-2,9-14,18H2,(H,33,36)
• InChIKey: FWNLQTRMTSCRGI-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide?

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide (CID 123737594) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide.

What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide?

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide is O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C(F)(F)CCc1ccc2cc(F)ccc2c1.

What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide?

The InChIKey is FWNLQTRMTSCRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O4/c30-23-7-5-20-15-19(3-4-21(20)16-23)9-10-29(31,32)28(36)33-24(18-34-11-1-2-12-34)27(35)22-6-8-25-26(17-22)38-14-13-37-25/h3-8,15-17,24,27,35H,1-2,9-14,18H2,(H,33,36).

What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide?

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide has a molecular weight of 528.57 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-(6-fluoronaphthalen-2-yl)butanamide is sourced from PubChem (CID 123737594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).