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

C30H26F4N4O3 — CID 58522922

IUPAC2-[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
SMILESO=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2C(F)(F)F)CN1C(=O)Cn1cncn1
InChIInChI=1S/C30H26F4N4O3/c31-23-7-11-25(12-8-23)41-24-9-5-20(6-10-24)15-28(39)27-14-21(13-22-3-1-2-4-26(22)30(32,33)34)16-38(27)29(40)17-37-19-35-18-36-37/h1-12,18-19,21,27H,13-17H2/t21-,27+/m1/s1
InChIKeyHJZGVHYDDOKFBX-ZBLYBZFDSA-N
MW566.56 g/mol
LogP5.50
Rot. Bonds9

About 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

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 (PubChem CID 58522922) has the molecular formula C30H26F4N4O3 and a molecular weight of 566.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID58522922
Molecular FormulaC30H26F4N4O3
Molecular Weight566.56 g/mol
Exact Mass566.19
IUPAC Name2-[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
SMILESO=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2C(F)(F)F)CN1C(=O)Cn1cncn1
InChIInChI=1S/C30H26F4N4O3/c31-23-7-11-25(12-8-23)41-24-9-5-20(6-10-24)15-28(39)27-14-21(13-22-3-1-2-4-26(22)30(32,33)34)16-38(27)29(40)17-37-19-35-18-36-37/h1-12,18-19,21,27H,13-17H2/t21-,27+/m1/s1
InChIKeyHJZGVHYDDOKFBX-ZBLYBZFDSA-N
XLogP5.50
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(2S,4R)-1-(2-(1H-1,2,4-triazol-1-yl)acetyl)-N-(4-(4-fluorophenoxy)phenyl)-4-(2-(trifluoromethyl)benzyl)pyrrolidine-2-carboxamide
CID 46191331
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
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)-1-[2-(1,2,4-triazol-1-yl)acetyl]-4-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]ethanone?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2C(F)(F)F)CN1C(=O)Cn1cncn1.
What is the InChIKey of 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?
The InChIKey is HJZGVHYDDOKFBX-ZBLYBZFDSA-N. The full InChI is InChI=1S/C30H26F4N4O3/c31-23-7-11-25(12-8-23)41-24-9-5-20(6-10-24)15-28(39)27-14-21(13-22-3-1-2-4-26(22)30(32,33)34)16-38(27)29(40)17-37-19-35-18-36-37/h1-12,18-19,21,27H,13-17H2/t21-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 566.56 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58522922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).