4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid

C19H26F3NO5S — CID 23654359

IUPAC4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CCC[C@@H]1CC[C@@H](O)c1ccc(C(F)(F)F)o1
InChIInChI=1S/C19H26F3NO5S/c20-19(21,22)16-9-8-15(28-16)14(24)7-6-13-3-1-4-17(25)23(13)10-12-29-11-2-5-18(26)27/h8-9,13-14,24H,1-7,10-12H2,(H,26,27)/t13-,14-/m1/s1
InChIKeySKOHCURJIZFDJS-ZIAGYGMSSA-N
MW437.48 g/mol
LogP4.09
Rot. Bonds11

About 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid

4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 23654359) has the molecular formula C19H26F3NO5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID23654359
Molecular FormulaC19H26F3NO5S
Molecular Weight437.48 g/mol
Exact Mass437.15
IUPAC Name4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CCC[C@@H]1CC[C@@H](O)c1ccc(C(F)(F)F)o1
InChIInChI=1S/C19H26F3NO5S/c20-19(21,22)16-9-8-15(28-16)14(24)7-6-13-3-1-4-17(25)23(13)10-12-29-11-2-5-18(26)27/h8-9,13-14,24H,1-7,10-12H2,(H,26,27)/t13-,14-/m1/s1
InChIKeySKOHCURJIZFDJS-ZIAGYGMSSA-N
XLogP4.09
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.09
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 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (CID 23654359) is 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is O=C(O)CCCSCCN1C(=O)CCC[C@@H]1CC[C@@H](O)c1ccc(C(F)(F)F)o1.
What is the InChIKey of 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is SKOHCURJIZFDJS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H26F3NO5S/c20-19(21,22)16-9-8-15(28-16)14(24)7-6-13-3-1-4-17(25)23(13)10-12-29-11-2-5-18(26)27/h8-9,13-14,24H,1-7,10-12H2,(H,26,27)/t13-,14-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 437.48 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 23654359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).