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

C18H18F3NO3 — CID 100620009

IUPAC3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccoc1)N1C[C@H](O)C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)15-4-2-1-3-14(15)16-9-13(23)10-22(16)17(24)6-5-12-7-8-25-11-12/h1-4,7-8,11,13,16,23H,5-6,9-10H2/t13-,16+/m1/s1
InChIKeyYHBSVRMHJKOURS-CJNGLKHVSA-N
MW353.34 g/mol
LogP3.57
Rot. Bonds4

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

3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 100620009) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
PubChem CID100620009
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccoc1)N1C[C@H](O)C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)15-4-2-1-3-14(15)16-9-13(23)10-22(16)17(24)6-5-12-7-8-25-11-12/h1-4,7-8,11,13,16,23H,5-6,9-10H2/t13-,16+/m1/s1
InChIKeyYHBSVRMHJKOURS-CJNGLKHVSA-N
XLogP3.57
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one (CID 100620009) is 3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one is O=C(CCc1ccoc1)N1C[C@H](O)C[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is YHBSVRMHJKOURS-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H18F3NO3/c19-18(20,21)15-4-2-1-3-14(15)16-9-13(23)10-22(16)17(24)6-5-12-7-8-25-11-12/h1-4,7-8,11,13,16,23H,5-6,9-10H2/t13-,16+/m1/s1.
What are the key properties of 3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 353.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)-1-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 100620009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).