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

C19H27ClF3N3O2S — CID 170770171

IUPAC2-amino-4-[3-[4-(2-chloro-4-methylphenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
SMILESCc1ccc(N2CCN(C(CCSCCC(N)C(=O)O)C(F)(F)F)CC2)c(Cl)c1
InChIInChI=1S/C19H27ClF3N3O2S/c1-13-2-3-16(14(20)12-13)25-6-8-26(9-7-25)17(19(21,22)23)5-11-29-10-4-15(24)18(27)28/h2-3,12,15,17H,4-11,24H2,1H3,(H,27,28)
InChIKeyWJHKARHZCXHWLV-UHFFFAOYSA-N
MW453.96 g/mol
LogP3.63
Rot. Bonds9

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

2-amino-4-[3-[4-(2-chloro-4-methylphenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid (PubChem CID 170770171) has the molecular formula C19H27ClF3N3O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 2-amino-4-[3-[4-(2-chloro-4-methylphenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-[4-(2-chloro-4-methylphenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
PubChem CID170770171
Molecular FormulaC19H27ClF3N3O2S
Molecular Weight453.96 g/mol
Exact Mass453.15
IUPAC Name2-amino-4-[3-[4-(2-chloro-4-methylphenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
SMILESCc1ccc(N2CCN(C(CCSCCC(N)C(=O)O)C(F)(F)F)CC2)c(Cl)c1
InChIInChI=1S/C19H27ClF3N3O2S/c1-13-2-3-16(14(20)12-13)25-6-8-26(9-7-25)17(19(21,22)23)5-11-29-10-4-15(24)18(27)28/h2-3,12,15,17H,4-11,24H2,1H3,(H,27,28)
InChIKeyWJHKARHZCXHWLV-UHFFFAOYSA-N
XLogP3.63
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 53.63
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-chloro-4-methylphenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[3-[4-(2-chloro-4-methylphenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid (CID 170770171) is 2-amino-4-[3-[4-(2-chloro-4-methylphenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[3-[4-(2-chloro-4-methylphenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[3-[4-(2-chloro-4-methylphenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid is Cc1ccc(N2CCN(C(CCSCCC(N)C(=O)O)C(F)(F)F)CC2)c(Cl)c1.
What is the InChIKey of 2-amino-4-[3-[4-(2-chloro-4-methylphenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
The InChIKey is WJHKARHZCXHWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClF3N3O2S/c1-13-2-3-16(14(20)12-13)25-6-8-26(9-7-25)17(19(21,22)23)5-11-29-10-4-15(24)18(27)28/h2-3,12,15,17H,4-11,24H2,1H3,(H,27,28).
What are the key properties of 2-amino-4-[3-[4-(2-chloro-4-methylphenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
2-amino-4-[3-[4-(2-chloro-4-methylphenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid has a molecular weight of 453.96 g/mol, XLogP of 3.63, 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-chloro-4-methylphenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).