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

C19H25Cl2F3N2O2S — CID 170770106

IUPAC2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(C1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H25Cl2F3N2O2S/c20-13-1-2-17(15(21)11-13)26-7-3-12(4-8-26)14(19(22,23)24)5-9-29-10-6-16(25)18(27)28/h1-2,11-12,14,16H,3-10,25H2,(H,27,28)
InChIKeyWRSOVSVWVPUXED-UHFFFAOYSA-N
MW473.39 g/mol
LogP5.31
Rot. Bonds9

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

2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid (PubChem CID 170770106) has the molecular formula C19H25Cl2F3N2O2S and a molecular weight of 473.39 g/mol. Its IUPAC name is 2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
PubChem CID170770106
Molecular FormulaC19H25Cl2F3N2O2S
Molecular Weight473.39 g/mol
Exact Mass472.10
IUPAC Name2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(C1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H25Cl2F3N2O2S/c20-13-1-2-17(15(21)11-13)26-7-3-12(4-8-26)14(19(22,23)24)5-9-29-10-6-16(25)18(27)28/h1-2,11-12,14,16H,3-10,25H2,(H,27,28)
InChIKeyWRSOVSVWVPUXED-UHFFFAOYSA-N
XLogP5.31
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid (CID 170770106) is 2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid is NC(CCSCCC(C1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
The InChIKey is WRSOVSVWVPUXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2F3N2O2S/c20-13-1-2-17(15(21)11-13)26-7-3-12(4-8-26)14(19(22,23)24)5-9-29-10-6-16(25)18(27)28/h1-2,11-12,14,16H,3-10,25H2,(H,27,28).
What are the key properties of 2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid?
2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid has a molecular weight of 473.39 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).