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

C29H27FN4O3 — CID 58522925

IUPAC1-[(2S,4R)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cn1cncn1
InChIInChI=1S/C29H27FN4O3/c30-24-8-12-26(13-9-24)37-25-10-6-22(7-11-25)16-28(35)27-15-23(14-21-4-2-1-3-5-21)17-34(27)29(36)18-33-20-31-19-32-33/h1-13,19-20,23,27H,14-18H2/t23-,27+/m1/s1
InChIKeyXVHMBZWBDHTEPW-KCWPFWIISA-N
MW498.56 g/mol
LogP4.48
Rot. Bonds9

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

1-[(2S,4R)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone (PubChem CID 58522925) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-[(2S,4R)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
PubChem CID58522925
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Name1-[(2S,4R)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cn1cncn1
InChIInChI=1S/C29H27FN4O3/c30-24-8-12-26(13-9-24)37-25-10-6-22(7-11-25)16-28(35)27-15-23(14-21-4-2-1-3-5-21)17-34(27)29(36)18-33-20-31-19-32-33/h1-13,19-20,23,27H,14-18H2/t23-,27+/m1/s1
InChIKeyXVHMBZWBDHTEPW-KCWPFWIISA-N
XLogP4.48
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-(2-(1H-1,2,4-triazol-1-yl)acetyl)-4-benzyl-N-(4-(4-fluorophenoxy)phenyl)pyrrolidine-2-carboxamide
CID 45378010
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
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)-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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?
The IUPAC name of 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) is 1-[(2S,4R)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone is O=C(Cc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cn1cncn1.
What is the InChIKey of 1-[(2S,4R)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?
The InChIKey is XVHMBZWBDHTEPW-KCWPFWIISA-N. The full InChI is InChI=1S/C29H27FN4O3/c30-24-8-12-26(13-9-24)37-25-10-6-22(7-11-25)16-28(35)27-15-23(14-21-4-2-1-3-5-21)17-34(27)29(36)18-33-20-31-19-32-33/h1-13,19-20,23,27H,14-18H2/t23-,27+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone?
1-[(2S,4R)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone has a molecular weight of 498.56 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-benzyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone is sourced from PubChem (CID 58522925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).