2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone

C19H17BrF3NO3 — CID 97077032

IUPAC2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
SMILESO=C(COc1cccc(Br)c1)N1C[C@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17BrF3NO3/c20-14-2-1-3-16(8-14)27-11-18(26)24-10-15(25)9-17(24)12-4-6-13(7-5-12)19(21,22)23/h1-8,15,17,25H,9-11H2/t15-,17-/m1/s1
InChIKeyQJTHYBQARSVWBY-NVXWUHKLSA-N
MW444.25 g/mol
LogP4.18
Rot. Bonds4

About 2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone

2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 97077032) has the molecular formula C19H17BrF3NO3 and a molecular weight of 444.25 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
PubChem CID97077032
Molecular FormulaC19H17BrF3NO3
Molecular Weight444.25 g/mol
Exact Mass443.03
IUPAC Name2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
SMILESO=C(COc1cccc(Br)c1)N1C[C@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17BrF3NO3/c20-14-2-1-3-16(8-14)27-11-18(26)24-10-15(25)9-17(24)12-4-6-13(7-5-12)19(21,22)23/h1-8,15,17,25H,9-11H2/t15-,17-/m1/s1
InChIKeyQJTHYBQARSVWBY-NVXWUHKLSA-N
XLogP4.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.25
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-prop-2-ynoxypropan-1-one
CID 75439834
(3-hydroxy-2-pyridinyl)-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 102554109
[(2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 97159269
3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 129350070
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 112766806
1-[(2S,4R)-2-(3-bromophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 130363403
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)ethanone
CID 124689447
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)ethanone
CID 124691389
1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
CID 129486767
3-(4-fluorophenoxy)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 129352230
1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 97084517
1-[2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 97084516

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone (CID 97077032) is 2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone is O=C(COc1cccc(Br)c1)N1C[C@H](O)C[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is QJTHYBQARSVWBY-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H17BrF3NO3/c20-14-2-1-3-16(8-14)27-11-18(26)24-10-15(25)9-17(24)12-4-6-13(7-5-12)19(21,22)23/h1-8,15,17,25H,9-11H2/t15-,17-/m1/s1.
What are the key properties of 2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?
2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 444.25 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-1-[(2R,4R)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97077032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).