2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid

C18H24Cl2F3N3O2S — CID 170770489

IUPAC2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(N1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H24Cl2F3N3O2S/c19-12-1-2-15(13(20)11-12)25-5-7-26(8-6-25)16(18(21,22)23)4-10-29-9-3-14(24)17(27)28/h1-2,11,14,16H,3-10,24H2,(H,27,28)
InChIKeyUSLFDYONNNZQHP-UHFFFAOYSA-N
MW474.38 g/mol
LogP3.97
Rot. Bonds9

About 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid

2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid (PubChem CID 170770489) has the molecular formula C18H24Cl2F3N3O2S and a molecular weight of 474.38 g/mol. Its IUPAC name is 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
PubChem CID170770489
Molecular FormulaC18H24Cl2F3N3O2S
Molecular Weight474.38 g/mol
Exact Mass473.09
IUPAC Name2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(N1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H24Cl2F3N3O2S/c19-12-1-2-15(13(20)11-12)25-5-7-26(8-6-25)16(18(21,22)23)4-10-29-9-3-14(24)17(27)28/h1-2,11,14,16H,3-10,24H2,(H,27,28)
InChIKeyUSLFDYONNNZQHP-UHFFFAOYSA-N
XLogP3.97
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid (CID 170770489) is 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid is NC(CCSCCC(N1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
The InChIKey is USLFDYONNNZQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2F3N3O2S/c19-12-1-2-15(13(20)11-12)25-5-7-26(8-6-25)16(18(21,22)23)4-10-29-9-3-14(24)17(27)28/h1-2,11,14,16H,3-10,24H2,(H,27,28).
What are the key properties of 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid has a molecular weight of 474.38 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).