3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

C33H35F3N4O4 — CID 66786348

About 3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one

3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 66786348) has the molecular formula C33H35F3N4O4 and a molecular weight of 608.66 g/mol. Its IUPAC name is 3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
• PubChem CID: 66786348
• Molecular Formula: C33H35F3N4O4
• Molecular Weight: 608.66 g/mol
• Exact Mass: 608.26
• IUPAC Name: 3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc5c(c4)OC(F)(F)O5)cc3)C2)nc2c(F)cccc21
• InChI: InChI=1S/C33H35F3N4O4/c1-42-16-4-15-40-27-7-2-6-26(34)31(27)38-32(40)24-5-3-14-39(20-24)30(41)19-25(37)17-21-8-10-22(11-9-21)23-12-13-28-29(18-23)44-33(35,36)43-28/h2,6-13,18,24-25H,3-5,14-17,19-20,37H2,1H3
• InChIKey: DQFZAJWBVJPYNL-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.66
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (CID 66786348) is 3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.

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

The canonical SMILES for 3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc5c(c4)OC(F)(F)O5)cc3)C2)nc2c(F)cccc21.

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

The InChIKey is DQFZAJWBVJPYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O4/c1-42-16-4-15-40-27-7-2-6-26(34)31(27)38-32(40)24-5-3-14-39(20-24)30(41)19-25(37)17-21-8-10-22(11-9-21)23-12-13-28-29(18-23)44-33(35,36)43-28/h2,6-13,18,24-25H,3-5,14-17,19-20,37H2,1H3.

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

3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 608.66 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-1-[3-[4-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 66786348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).