(2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one

C18H18F3NO2S — CID 124857024

IUPAC(2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
SMILESC[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1)c1ccsc1
InChIInChI=1S/C18H18F3NO2S/c1-11(13-6-7-25-10-13)17(24)22-9-15(23)8-16(22)12-2-4-14(5-3-12)18(19,20)21/h2-7,10-11,15-16,23H,8-9H2,1H3/t11-,15+,16-/m0/s1
InChIKeyXMWJEGSOHRCGDK-XZJROXQQSA-N
MW369.41 g/mol
LogP4.20
Rot. Bonds3

About (2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one

(2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one (PubChem CID 124857024) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
PubChem CID124857024
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name(2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
SMILESC[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1)c1ccsc1
InChIInChI=1S/C18H18F3NO2S/c1-11(13-6-7-25-10-13)17(24)22-9-15(23)8-16(22)12-2-4-14(5-3-12)18(19,20)21/h2-7,10-11,15-16,23H,8-9H2,1H3/t11-,15+,16-/m0/s1
InChIKeyXMWJEGSOHRCGDK-XZJROXQQSA-N
XLogP4.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one?
The IUPAC name of (2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one (CID 124857024) is (2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one?
The canonical SMILES for (2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one is C[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1)c1ccsc1.
What is the InChIKey of (2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one?
The InChIKey is XMWJEGSOHRCGDK-XZJROXQQSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-11(13-6-7-25-10-13)17(24)22-9-15(23)8-16(22)12-2-4-14(5-3-12)18(19,20)21/h2-7,10-11,15-16,23H,8-9H2,1H3/t11-,15+,16-/m0/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one?
(2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one has a molecular weight of 369.41 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 124857024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).