2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone

C30H29FN4O4 — CID 58523061

IUPAC2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
SMILESCOc1cccc(C[C@@H]2C[C@@H](C(=O)Cc3ccc(Oc4ccc(F)cc4)cc3)N(C(=O)Cn3cncn3)C2)c1
InChIInChI=1S/C30H29FN4O4/c1-38-27-4-2-3-22(14-27)13-23-15-28(35(17-23)30(37)18-34-20-32-19-33-34)29(36)16-21-5-9-25(10-6-21)39-26-11-7-24(31)8-12-26/h2-12,14,19-20,23,28H,13,15-18H2,1H3/t23-,28+/m1/s1
InChIKeyCRPAFXVYQWVLET-LXFBAYGMSA-N
MW528.58 g/mol
LogP4.49
Rot. Bonds10

About 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone

2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone (PubChem CID 58523061) has the molecular formula C30H29FN4O4 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
PubChem CID58523061
Molecular FormulaC30H29FN4O4
Molecular Weight528.58 g/mol
Exact Mass528.22
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
SMILESCOc1cccc(C[C@@H]2C[C@@H](C(=O)Cc3ccc(Oc4ccc(F)cc4)cc3)N(C(=O)Cn3cncn3)C2)c1
InChIInChI=1S/C30H29FN4O4/c1-38-27-4-2-3-22(14-27)13-23-15-28(35(17-23)30(37)18-34-20-32-19-33-34)29(36)16-21-5-9-25(10-6-21)39-26-11-7-24(31)8-12-26/h2-12,14,19-20,23,28H,13,15-18H2,1H3/t23-,28+/m1/s1
InChIKeyCRPAFXVYQWVLET-LXFBAYGMSA-N
XLogP4.49
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone (CID 58523061) is 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone is COc1cccc(C[C@@H]2C[C@@H](C(=O)Cc3ccc(Oc4ccc(F)cc4)cc3)N(C(=O)Cn3cncn3)C2)c1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone?
The InChIKey is CRPAFXVYQWVLET-LXFBAYGMSA-N. The full InChI is InChI=1S/C30H29FN4O4/c1-38-27-4-2-3-22(14-27)13-23-15-28(35(17-23)30(37)18-34-20-32-19-33-34)29(36)16-21-5-9-25(10-6-21)39-26-11-7-24(31)8-12-26/h2-12,14,19-20,23,28H,13,15-18H2,1H3/t23-,28+/m1/s1.
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone?
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone has a molecular weight of 528.58 g/mol, XLogP of 4.49, 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-[(3-methoxyphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 58523061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).