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

C29H26F2N4O3 — CID 58522957

IUPAC2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(4-fluorophenyl)methyl]-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](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1
InChIInChI=1S/C29H26F2N4O3/c30-23-5-1-20(2-6-23)13-22-14-27(35(16-22)29(37)17-34-19-32-18-33-34)28(36)15-21-3-9-25(10-4-21)38-26-11-7-24(31)8-12-26/h1-12,18-19,22,27H,13-17H2/t22-,27+/m1/s1
InChIKeyXTQQRLGOSPIIJG-AMGIVPHBSA-N
MW516.55 g/mol
LogP4.62
Rot. Bonds9

About 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

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 (PubChem CID 58522957) has the molecular formula C29H26F2N4O3 and a molecular weight of 516.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
PubChem CID58522957
Molecular FormulaC29H26F2N4O3
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(4-fluorophenyl)methyl]-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](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1
InChIInChI=1S/C29H26F2N4O3/c30-23-5-1-20(2-6-23)13-22-14-27(35(16-22)29(37)17-34-19-32-18-33-34)28(36)15-21-3-9-25(10-4-21)38-26-11-7-24(31)8-12-26/h1-12,18-19,22,27H,13-17H2/t22-,27+/m1/s1
InChIKeyXTQQRLGOSPIIJG-AMGIVPHBSA-N
XLogP4.62
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-1-(2-(1H-1,2,4-triazol-1-yl)acetyl)-4-(4-fluorobenzyl)-N-(4-(4-fluorophenoxy)phenyl)pyrrolidine-2-carboxamide
CID 45377580
(2S,4R)-1-(2-(1H-1,2,4-triazol-1-yl)acetyl)-4-(4-fluorobenzyl)-N-(4-(4-fluorophenoxy)phenyl)pyrrolidine-2-carboxamide
CID 46190696
3-(4-Methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 56826325
4-(4-Methoxyphenyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-1-one
CID 72142989
5-Amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one
CID 21023758
(2S,4R)-1-(2-(1H-1,2,4-triazol-1-yl)acetyl)-4-(3-fluorobenzyl)-N-(4-(4-fluorophenoxy)phenyl)pyrrolidine-2-carboxamide
CID 46191260
(2S,4R)-1-(2-(1H-1,2,4-triazol-1-yl)acetyl)-4-(2,4-difluorobenzyl)-N-(4-(4-fluorophenoxy)phenyl)pyrrolidine-2-carboxamide
CID 46191332
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1.
What is the InChIKey of 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?
The InChIKey is XTQQRLGOSPIIJG-AMGIVPHBSA-N. The full InChI is InChI=1S/C29H26F2N4O3/c30-23-5-1-20(2-6-23)13-22-14-27(35(16-22)29(37)17-34-19-32-18-33-34)28(36)15-21-3-9-25(10-4-21)38-26-11-7-24(31)8-12-26/h1-12,18-19,22,27H,13-17H2/t22-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 516.55 g/mol, XLogP of 4.62, 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)-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 58522957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).