2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone

C29H27FN4O4 — CID 58522989

IUPAC2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
SMILESO=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cn1cncn1
InChIInChI=1S/C29H27FN4O4/c30-23-8-12-25(13-9-23)38-24-10-6-21(7-11-24)14-28(35)27-15-26(37-18-22-4-2-1-3-5-22)16-34(27)29(36)17-33-20-31-19-32-33/h1-13,19-20,26-27H,14-18H2/t26-,27+/m1/s1
InChIKeyWXTSZHCWBWMKOO-SXOMAYOGSA-N
MW514.56 g/mol
LogP4.21
Rot. Bonds10

About 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone

2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone (PubChem CID 58522989) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
PubChem CID58522989
Molecular FormulaC29H27FN4O4
Molecular Weight514.56 g/mol
Exact Mass514.20
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
SMILESO=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cn1cncn1
InChIInChI=1S/C29H27FN4O4/c30-23-8-12-25(13-9-23)38-24-10-6-21(7-11-24)14-28(35)27-15-26(37-18-22-4-2-1-3-5-22)16-34(27)29(36)17-33-20-31-19-32-33/h1-13,19-20,26-27H,14-18H2/t26-,27+/m1/s1
InChIKeyWXTSZHCWBWMKOO-SXOMAYOGSA-N
XLogP4.21
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate
CID 58522893
1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522902
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4S)-4-phenyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
CID 58522904
N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
CID 58522906
1-[(2S,4R)-1-[2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]-4-benzylpyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522914
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]ethanone
CID 58522922
1-[(2S,4R)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522925
1-[(2S)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522937
1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522940
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]ethanone
CID 58522941
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-[[2-(trifluoromethoxy)phenyl]methoxy]butan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
CID 58522951
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
CID 58522957

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone (CID 58522989) is 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone is O=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cn1cncn1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone?
The InChIKey is WXTSZHCWBWMKOO-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H27FN4O4/c30-23-8-12-25(13-9-23)38-24-10-6-21(7-11-24)14-28(35)27-15-26(37-18-22-4-2-1-3-5-22)16-34(27)29(36)17-33-20-31-19-32-33/h1-13,19-20,26-27H,14-18H2/t26-,27+/m1/s1.
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone?
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone has a molecular weight of 514.56 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 58522989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).