1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C18H16BrF3N2O2 — CID 129417053

IUPAC1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CC[C@H](Oc2ccc(Br)cn2)C1
InChIInChI=1S/C18H16BrF3N2O2/c19-14-5-6-16(23-10-14)26-15-7-8-24(11-15)17(25)9-12-1-3-13(4-2-12)18(20,21)22/h1-6,10,15H,7-9,11H2/t15-/m0/s1
InChIKeyKTVJZNYVXYQPHZ-HNNXBMFYSA-N
MW429.24 g/mol
LogP4.09
Rot. Bonds4

About 1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 129417053) has the molecular formula C18H16BrF3N2O2 and a molecular weight of 429.24 g/mol. Its IUPAC name is 1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID129417053
Molecular FormulaC18H16BrF3N2O2
Molecular Weight429.24 g/mol
Exact Mass428.03
IUPAC Name1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CC[C@H](Oc2ccc(Br)cn2)C1
InChIInChI=1S/C18H16BrF3N2O2/c19-14-5-6-16(23-10-14)26-15-7-8-24(11-15)17(25)9-12-1-3-13(4-2-12)18(20,21)22/h1-6,10,15H,7-9,11H2/t15-/m0/s1
InChIKeyKTVJZNYVXYQPHZ-HNNXBMFYSA-N
XLogP4.09
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.24
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90639254
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636665
2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
CID 75367643
2-(4-methoxyphenyl)-1-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]ethanone
CID 129416498
6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one
CID 90628781
2-(4-fluorophenyl)-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
CID 90639141
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 114801487
[(3R)-1,1-dioxothiolan-3-yl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100672798
pyridin-3-yl-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 97158981
2-adamantyl (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 162588142
1-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]piperidin-1-yl]ethanone
CID 122247458
2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone
CID 129356974

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 129417053) is 1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)N1CC[C@H](Oc2ccc(Br)cn2)C1.
What is the InChIKey of 1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is KTVJZNYVXYQPHZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16BrF3N2O2/c19-14-5-6-16(23-10-14)26-15-7-8-24(11-15)17(25)9-12-1-3-13(4-2-12)18(20,21)22/h1-6,10,15H,7-9,11H2/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 429.24 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 129417053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).