3-[2-[1-[3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide

C32H33F2N5O4 — CID 66785041

About 3-[2-[1-[3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide

3-[2-[1-[3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide (PubChem CID 66785041) has the molecular formula C32H33F2N5O4 and a molecular weight of 589.64 g/mol. Its IUPAC name is 3-[2-[1-[3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[1-[3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide
• PubChem CID: 66785041
• Molecular Formula: C32H33F2N5O4
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.25
• IUPAC Name: 3-[2-[1-[3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide
• SMILES: NC(=O)CCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc5c(c4)OC(F)(F)O5)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C32H33F2N5O4/c33-32(34)42-27-12-11-22(17-28(27)43-32)21-9-7-20(8-10-21)16-24(35)18-30(41)38-14-3-4-23(19-38)31-37-25-5-1-2-6-26(25)39(31)15-13-29(36)40/h1-2,5-12,17,23-24H,3-4,13-16,18-19,35H2,(H2,36,40)
• InChIKey: WDTXTKGOGXXEOB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 125.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide?

The IUPAC name of 3-[2-[1-[3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide (CID 66785041) is 3-[2-[1-[3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide.

What is the SMILES notation for 3-[2-[1-[3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide?

The canonical SMILES for 3-[2-[1-[3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide is NC(=O)CCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc5c(c4)OC(F)(F)O5)cc3)C2)nc2ccccc21.

What is the InChIKey of 3-[2-[1-[3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide?

The InChIKey is WDTXTKGOGXXEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N5O4/c33-32(34)42-27-12-11-22(17-28(27)43-32)21-9-7-20(8-10-21)16-24(35)18-30(41)38-14-3-4-23(19-38)31-37-25-5-1-2-6-26(25)39(31)15-13-29(36)40/h1-2,5-12,17,23-24H,3-4,13-16,18-19,35H2,(H2,36,40).

What are the key properties of 3-[2-[1-[3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide?

3-[2-[1-[3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide has a molecular weight of 589.64 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-[3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide is sourced from PubChem (CID 66785041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).