2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid

C16H17F6NO2S — CID 87239727

IUPAC2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid
SMILESCCC(SC1CCN(c2ccc(C(F)(F)F)cc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C16H17F6NO2S/c1-2-13(14(24)25)26-10-5-6-23(8-10)12-4-3-9(15(17,18)19)7-11(12)16(20,21)22/h3-4,7,10,13H,2,5-6,8H2,1H3,(H,24,25)
InChIKeyUPWJWFNYLHQQHV-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.90
Rot. Bonds5

About 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid

2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid (PubChem CID 87239727) has the molecular formula C16H17F6NO2S and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid
PubChem CID87239727
Molecular FormulaC16H17F6NO2S
Molecular Weight401.37 g/mol
Exact Mass401.09
IUPAC Name2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid
SMILESCCC(SC1CCN(c2ccc(C(F)(F)F)cc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C16H17F6NO2S/c1-2-13(14(24)25)26-10-5-6-23(8-10)12-4-3-9(15(17,18)19)7-11(12)16(20,21)22/h3-4,7,10,13H,2,5-6,8H2,1H3,(H,24,25)
InChIKeyUPWJWFNYLHQQHV-UHFFFAOYSA-N
XLogP4.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid?
The IUPAC name of 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid (CID 87239727) is 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid?
The canonical SMILES for 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid is CCC(SC1CCN(c2ccc(C(F)(F)F)cc2C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid?
The InChIKey is UPWJWFNYLHQQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO2S/c1-2-13(14(24)25)26-10-5-6-23(8-10)12-4-3-9(15(17,18)19)7-11(12)16(20,21)22/h3-4,7,10,13H,2,5-6,8H2,1H3,(H,24,25).
What are the key properties of 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid?
2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid has a molecular weight of 401.37 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbutanoic acid is sourced from PubChem (CID 87239727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).