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

C29H27FN4O4 — CID 58523205

IUPAC2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4S)-4-(4-methoxyphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
SMILESCOc1ccc([C@@H]2C[C@@H](C(=O)Cc3ccc(Oc4ccc(F)cc4)cc3)N(C(=O)Cn3cncn3)C2)cc1
InChIInChI=1S/C29H27FN4O4/c1-37-24-10-4-21(5-11-24)22-15-27(34(16-22)29(36)17-33-19-31-18-32-33)28(35)14-20-2-8-25(9-3-20)38-26-12-6-23(30)7-13-26/h2-13,18-19,22,27H,14-17H2,1H3/t22-,27+/m1/s1
InChIKeyGSJNWQWNCQKHFE-AMGIVPHBSA-N
MW514.56 g/mol
LogP4.41
Rot. Bonds9

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

2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4S)-4-(4-methoxyphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone (PubChem CID 58523205) 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,4S)-4-(4-methoxyphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4S)-4-(4-methoxyphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
PubChem CID58523205
Molecular FormulaC29H27FN4O4
Molecular Weight514.56 g/mol
Exact Mass514.20
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4S)-4-(4-methoxyphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
SMILESCOc1ccc([C@@H]2C[C@@H](C(=O)Cc3ccc(Oc4ccc(F)cc4)cc3)N(C(=O)Cn3cncn3)C2)cc1
InChIInChI=1S/C29H27FN4O4/c1-37-24-10-4-21(5-11-24)22-15-27(34(16-22)29(36)17-33-19-31-18-32-33)28(35)14-20-2-8-25(9-3-20)38-26-12-6-23(30)7-13-26/h2-13,18-19,22,27H,14-17H2,1H3/t22-,27+/m1/s1
InChIKeyGSJNWQWNCQKHFE-AMGIVPHBSA-N
XLogP4.41
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide
CID 21023765
1-(4-Fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one
CID 21332111
(2S,4R)-1-(2-(1H-1,2,4-triazol-1-yl)acetyl)-N-(4-(4-fluorophenoxy)phenyl)-4-(3-methoxybenzyl)pyrrolidine-2-carboxamide
CID 46191403
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4S)-4-(4-methoxyphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4S)-4-(4-methoxyphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone (CID 58523205) is 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4S)-4-(4-methoxyphenyl)-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,4S)-4-(4-methoxyphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4S)-4-(4-methoxyphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone is COc1ccc([C@@H]2C[C@@H](C(=O)Cc3ccc(Oc4ccc(F)cc4)cc3)N(C(=O)Cn3cncn3)C2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4S)-4-(4-methoxyphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone?
The InChIKey is GSJNWQWNCQKHFE-AMGIVPHBSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-37-24-10-4-21(5-11-24)22-15-27(34(16-22)29(36)17-33-19-31-18-32-33)28(35)14-20-2-8-25(9-3-20)38-26-12-6-23(30)7-13-26/h2-13,18-19,22,27H,14-17H2,1H3/t22-,27+/m1/s1.
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4S)-4-(4-methoxyphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone?
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4S)-4-(4-methoxyphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone has a molecular weight of 514.56 g/mol, XLogP of 4.41, 9 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,4S)-4-(4-methoxyphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 58523205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).