2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane

C21H31Cl2F3N2O3S — CID 170770281

IUPAC2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane
SMILESCC.NC(CCSCCC(O)(C1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H25Cl2F3N2O3S.C2H6/c20-13-1-2-16(14(21)11-13)26-7-3-12(4-8-26)18(29,19(22,23)24)6-10-30-9-5-15(25)17(27)28;1-2/h1-2,11-12,15,29H,3-10,25H2,(H,27,28);1-2H3
InChIKeyNQVFJHYJMKUMPV-UHFFFAOYSA-N
MW519.46 g/mol
LogP5.45
Rot. Bonds9

About 2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane

2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane (PubChem CID 170770281) has the molecular formula C21H31Cl2F3N2O3S and a molecular weight of 519.46 g/mol. Its IUPAC name is 2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane.

Molecular Properties

Compound Name2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane
PubChem CID170770281
Molecular FormulaC21H31Cl2F3N2O3S
Molecular Weight519.46 g/mol
Exact Mass518.14
IUPAC Name2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane
SMILESCC.NC(CCSCCC(O)(C1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H25Cl2F3N2O3S.C2H6/c20-13-1-2-16(14(21)11-13)26-7-3-12(4-8-26)18(29,19(22,23)24)6-10-30-9-5-15(25)17(27)28;1-2/h1-2,11-12,15,29H,3-10,25H2,(H,27,28);1-2H3
InChIKeyNQVFJHYJMKUMPV-UHFFFAOYSA-N
XLogP5.45
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.46
LogP ≤ 55.45
H-Bond Donors ≤ 53
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-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane?
The IUPAC name of 2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane (CID 170770281) is 2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane.
What is the SMILES notation for 2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane?
The canonical SMILES for 2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane is CC.NC(CCSCCC(O)(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-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane?
The InChIKey is NQVFJHYJMKUMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2F3N2O3S.C2H6/c20-13-1-2-16(14(21)11-13)26-7-3-12(4-8-26)18(29,19(22,23)24)6-10-30-9-5-15(25)17(27)28;1-2/h1-2,11-12,15,29H,3-10,25H2,(H,27,28);1-2H3.
What are the key properties of 2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane?
2-amino-4-[3-[1-(2,4-dichlorophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane has a molecular weight of 519.46 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid;ethane is sourced from PubChem (CID 170770281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).