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

C30H27F4N5O3 — CID 58522914

IUPAC1-[(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
SMILESNc1nc(C(F)(F)F)nn1CC(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C30H27F4N5O3/c31-22-8-12-24(13-9-22)42-23-10-6-20(7-11-23)16-26(40)25-15-21(14-19-4-2-1-3-5-19)17-38(25)27(41)18-39-29(35)36-28(37-39)30(32,33)34/h1-13,21,25H,14-18H2,(H2,35,36,37)/t21-,25+/m1/s1
InChIKeyXCDIPFOXBQBOTD-BWKNWUBXSA-N
MW581.57 g/mol
LogP5.08
Rot. Bonds9

About 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

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 (PubChem CID 58522914) has the molecular formula C30H27F4N5O3 and a molecular weight of 581.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID58522914
Molecular FormulaC30H27F4N5O3
Molecular Weight581.57 g/mol
Exact Mass581.21
IUPAC Name1-[(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
SMILESNc1nc(C(F)(F)F)nn1CC(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C30H27F4N5O3/c31-22-8-12-24(13-9-22)42-23-10-6-20(7-11-23)16-26(40)25-15-21(14-19-4-2-1-3-5-19)17-38(25)27(41)18-39-29(35)36-28(37-39)30(32,33)34/h1-13,21,25H,14-18H2,(H2,35,36,37)/t21-,25+/m1/s1
InChIKeyXCDIPFOXBQBOTD-BWKNWUBXSA-N
XLogP5.08
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide
CID 53476146
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
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,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
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
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide
CID 58522960
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
CID 58522973

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(C(F)(F)F)nn1CC(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is XCDIPFOXBQBOTD-BWKNWUBXSA-N. The full InChI is InChI=1S/C30H27F4N5O3/c31-22-8-12-24(13-9-22)42-23-10-6-20(7-11-23)16-26(40)25-15-21(14-19-4-2-1-3-5-19)17-38(25)27(41)18-39-29(35)36-28(37-39)30(32,33)34/h1-13,21,25H,14-18H2,(H2,35,36,37)/t21-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 581.57 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58522914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).