3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one

C21H21FN4O2 — CID 121150892

IUPAC3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(Oc2ccc(F)cc2)c1)N1CCC(n2ccnn2)C1
InChIInChI=1S/C21H21FN4O2/c22-17-5-7-19(8-6-17)28-20-3-1-2-16(14-20)4-9-21(27)25-12-10-18(15-25)26-13-11-23-24-26/h1-3,5-8,11,13-14,18H,4,9-10,12,15H2
InChIKeyQMAHUXBBSOBOHI-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.62
Rot. Bonds6

About 3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one

3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 121150892) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID121150892
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(Oc2ccc(F)cc2)c1)N1CCC(n2ccnn2)C1
InChIInChI=1S/C21H21FN4O2/c22-17-5-7-19(8-6-17)28-20-3-1-2-16(14-20)4-9-21(27)25-12-10-18(15-25)26-13-11-23-24-26/h1-3,5-8,11,13-14,18H,4,9-10,12,15H2
InChIKeyQMAHUXBBSOBOHI-UHFFFAOYSA-N
XLogP3.62
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150887
2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99877292
3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 91814731
1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-[3-(4-fluorophenoxy)phenyl]propan-1-one
CID 90627194
2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
CID 121150862
2-(4-phenylphenoxy)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150913
3-fluoro-N-[2-oxo-2-[3-(triazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 121150849
2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99877381
1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 121150879
3-(3-phenoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83951681
3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
CID 91814361
2-(4-fluorophenyl)sulfanyl-1-[4-(triazol-1-yl)piperidin-1-yl]ethanone
CID 121151174

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one (CID 121150892) is 3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1cccc(Oc2ccc(F)cc2)c1)N1CCC(n2ccnn2)C1.
What is the InChIKey of 3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is QMAHUXBBSOBOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-17-5-7-19(8-6-17)28-20-3-1-2-16(14-20)4-9-21(27)25-12-10-18(15-25)26-13-11-23-24-26/h1-3,5-8,11,13-14,18H,4,9-10,12,15H2.
What are the key properties of 3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one?
3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 380.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenoxy)phenyl]-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 121150892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).