2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide

C29H29FN4O4 — CID 58522960

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide
SMILESCc1nc(C)n(CC(=O)N[C@@H](COCc2ccccc2)C(=O)Cc2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C29H29FN4O4/c1-20-31-21(2)34(33-20)17-29(36)32-27(19-37-18-23-6-4-3-5-7-23)28(35)16-22-8-12-25(13-9-22)38-26-14-10-24(30)11-15-26/h3-15,27H,16-19H2,1-2H3,(H,32,36)/t27-/m0/s1
InChIKeyBKMNDGBMXMEQGG-MHZLTWQESA-N
MW516.57 g/mol
LogP4.34
Rot. Bonds12

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide (PubChem CID 58522960) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide
PubChem CID58522960
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide
SMILESCc1nc(C)n(CC(=O)N[C@@H](COCc2ccccc2)C(=O)Cc2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C29H29FN4O4/c1-20-31-21(2)34(33-20)17-29(36)32-27(19-37-18-23-6-4-3-5-7-23)28(35)16-22-8-12-25(13-9-22)38-26-14-10-24(30)11-15-26/h3-15,27H,16-19H2,1-2H3,(H,32,36)/t27-/m0/s1
InChIKeyBKMNDGBMXMEQGG-MHZLTWQESA-N
XLogP4.34
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
CID 45167103
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 72142891
N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
CID 42397604
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
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(2-methylimidazol-1-yl)acetamide
CID 58522866
benzyl N-[(4S)-6-[4-(4-fluorophenoxy)phenyl]-5-oxo-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]hexyl]carbamate
CID 58522893
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
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
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-phenylmethoxy-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]ethanone
CID 58522989
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide
CID 58523007
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
CID 58523046

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide?
The IUPAC name of 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) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide is Cc1nc(C)n(CC(=O)N[C@@H](COCc2ccccc2)C(=O)Cc2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide?
The InChIKey is BKMNDGBMXMEQGG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-20-31-21(2)34(33-20)17-29(36)32-27(19-37-18-23-6-4-3-5-7-23)28(35)16-22-8-12-25(13-9-22)38-26-14-10-24(30)11-15-26/h3-15,27H,16-19H2,1-2H3,(H,32,36)/t27-/m0/s1.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide has a molecular weight of 516.57 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide is sourced from PubChem (CID 58522960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).