3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C18H15F3N4O3 — CID 100755791

IUPAC3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1O[C@@H]1CCN(C(=O)COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H15F3N4O3/c19-18(20,21)12-2-1-3-13(8-12)27-11-16(26)25-7-4-14(10-25)28-17-15(9-22)23-5-6-24-17/h1-3,5-6,8,14H,4,7,10-11H2/t14-/m1/s1
InChIKeyHHDOVPLSHXDKCQ-CQSZACIVSA-N
MW392.34 g/mol
LogP2.43
Rot. Bonds5

About 3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 100755791) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is 3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID100755791
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC Name3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1O[C@@H]1CCN(C(=O)COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H15F3N4O3/c19-18(20,21)12-2-1-3-13(8-12)27-11-16(26)25-7-4-14(10-25)28-17-15(9-22)23-5-6-24-17/h1-3,5-6,8,14H,4,7,10-11H2/t14-/m1/s1
InChIKeyHHDOVPLSHXDKCQ-CQSZACIVSA-N
XLogP2.43
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636546
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636665
3-[(3S)-1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100649655
3-[(3R)-1-[2-(3-methylphenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100649641
3-(1-propanoylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 90636478
3-[1-(2-pyridin-3-ylacetyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 91626818
3-[1-(2-naphthalen-1-ylacetyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636576
3-(1-butanoylpyrrolidin-3-yl)oxypyrazine-2-carbonitrile
CID 90636477
1-(4-pyrimidin-4-yloxypiperidin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 121162129
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119636082
3-[1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636679
3-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636451

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 100755791) is 3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is N#Cc1nccnc1O[C@@H]1CCN(C(=O)COc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is HHDOVPLSHXDKCQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H15F3N4O3/c19-18(20,21)12-2-1-3-13(8-12)27-11-16(26)25-7-4-14(10-25)28-17-15(9-22)23-5-6-24-17/h1-3,5-6,8,14H,4,7,10-11H2/t14-/m1/s1.
What are the key properties of 3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 392.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 100755791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).