2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid

C16H15F6NO3S — CID 87239721

IUPAC2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid
SMILESCCC(SC1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O)C(=O)O
InChIInChI=1S/C16H15F6NO3S/c1-2-11(14(25)26)27-12-3-4-23(13(12)24)10-6-8(15(17,18)19)5-9(7-10)16(20,21)22/h5-7,11-12H,2-4H2,1H3,(H,25,26)
InChIKeyUVNFDIGTWDOCIB-UHFFFAOYSA-N
MW415.36 g/mol
LogP4.43
Rot. Bonds5

About 2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid

2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid (PubChem CID 87239721) has the molecular formula C16H15F6NO3S and a molecular weight of 415.36 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid
PubChem CID87239721
Molecular FormulaC16H15F6NO3S
Molecular Weight415.36 g/mol
Exact Mass415.07
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid
SMILESCCC(SC1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O)C(=O)O
InChIInChI=1S/C16H15F6NO3S/c1-2-11(14(25)26)27-12-3-4-23(13(12)24)10-6-8(15(17,18)19)5-9(7-10)16(20,21)22/h5-7,11-12H,2-4H2,1H3,(H,25,26)
InChIKeyUVNFDIGTWDOCIB-UHFFFAOYSA-N
XLogP4.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid (CID 87239721) is 2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid is CCC(SC1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O)C(=O)O.
What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid?
The InChIKey is UVNFDIGTWDOCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6NO3S/c1-2-11(14(25)26)27-12-3-4-23(13(12)24)10-6-8(15(17,18)19)5-9(7-10)16(20,21)22/h5-7,11-12H,2-4H2,1H3,(H,25,26).
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid?
2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid has a molecular weight of 415.36 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid is sourced from PubChem (CID 87239721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).