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

C18H18F3NO2S — CID 75433432

IUPAC1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
SMILESCC(C(=O)N1CC(O)CC1c1ccc(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
InChIKeyXMWJEGSOHRCGDK-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.20
Rot. Bonds3

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

1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one (PubChem CID 75433432) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
PubChem CID75433432
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
SMILESCC(C(=O)N1CC(O)CC1c1ccc(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
InChIKeyXMWJEGSOHRCGDK-UHFFFAOYSA-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 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one (CID 75433432) is 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one is CC(C(=O)N1CC(O)CC1c1ccc(C(F)(F)F)cc1)c1ccsc1.
What is the InChIKey of 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one?
The InChIKey is XMWJEGSOHRCGDK-UHFFFAOYSA-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.
What are the key properties of 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one?
1-[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 1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 75433432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).