3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one

C22H23Cl2F2N3O — CID 123371291

About 3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one

3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one (PubChem CID 123371291) has the molecular formula C22H23Cl2F2N3O and a molecular weight of 454.35 g/mol. Its IUPAC name is 3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
• PubChem CID: 123371291
• Molecular Formula: C22H23Cl2F2N3O
• Molecular Weight: 454.35 g/mol
• Exact Mass: 453.12
• IUPAC Name: 3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one
• SMILES: NC(CC(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2cc(F)c(F)cc21
• InChI: InChI=1S/C22H23Cl2F2N3O/c23-16-2-1-3-20(22(16)24)28-6-8-29(9-7-28)21(30)12-19(27)14-5-4-13-10-17(25)18(26)11-15(13)14/h1-3,10-11,14,19H,4-9,12,27H2
• InChIKey: VHOOMSCWLJNYOZ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 49.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.35
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?

The IUPAC name of 3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one (CID 123371291) is 3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one.

What is the SMILES notation for 3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?

The canonical SMILES for 3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one is NC(CC(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2cc(F)c(F)cc21.

What is the InChIKey of 3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?

The InChIKey is VHOOMSCWLJNYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F2N3O/c23-16-2-1-3-20(22(16)24)28-6-8-29(9-7-28)21(30)12-19(27)14-5-4-13-10-17(25)18(26)11-15(13)14/h1-3,10-11,14,19H,4-9,12,27H2.

What are the key properties of 3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one?

3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one has a molecular weight of 454.35 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propan-1-one is sourced from PubChem (CID 123371291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).