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

C20H30Cl2F3N3O2S — CID 170770488

IUPAC2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid;ethane
SMILESCC.NC(CCSCCC(N1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H24Cl2F3N3O2S.C2H6/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;1-2/h1-2,11,14,16H,3-10,24H2,(H,27,28);1-2H3
InChIKeyUSNBSRDFXKJECR-UHFFFAOYSA-N
MW504.45 g/mol
LogP5.00
Rot. Bonds9

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

2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid;ethane (PubChem CID 170770488) has the molecular formula C20H30Cl2F3N3O2S and a molecular weight of 504.45 g/mol. Its IUPAC name is 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid;ethane.

Molecular Properties

Compound Name2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid;ethane
PubChem CID170770488
Molecular FormulaC20H30Cl2F3N3O2S
Molecular Weight504.45 g/mol
Exact Mass503.14
IUPAC Name2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid;ethane
SMILESCC.NC(CCSCCC(N1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H24Cl2F3N3O2S.C2H6/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;1-2/h1-2,11,14,16H,3-10,24H2,(H,27,28);1-2H3
InChIKeyUSNBSRDFXKJECR-UHFFFAOYSA-N
XLogP5.00
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.45
LogP ≤ 55.00
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;ethane?
The IUPAC name of 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid;ethane (CID 170770488) is 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid;ethane.
What is the SMILES notation for 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid;ethane?
The canonical SMILES for 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid;ethane is CC.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;ethane?
The InChIKey is USNBSRDFXKJECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2F3N3O2S.C2H6/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;1-2/h1-2,11,14,16H,3-10,24H2,(H,27,28);1-2H3.
What are the key properties of 2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid;ethane?
2-amino-4-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfanylbutanoic acid;ethane has a molecular weight of 504.45 g/mol, XLogP of 5.00, 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;ethane is sourced from PubChem (CID 170770488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).