N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide

C24H26FN5O4 — CID 58522906

IUPACN-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCC(=O)NCCC[C@H](NC(=O)Cn1cncn1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C24H26FN5O4/c1-17(31)27-12-2-3-22(29-24(33)14-30-16-26-15-28-30)23(32)13-18-4-8-20(9-5-18)34-21-10-6-19(25)7-11-21/h4-11,15-16,22H,2-3,12-14H2,1H3,(H,27,31)(H,29,33)/t22-/m0/s1
InChIKeyBDJKEWIKVFOZOY-QFIPXVFZSA-N
MW467.50 g/mol
LogP2.42
Rot. Bonds12

About N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide

N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 58522906) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID58522906
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC NameN-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCC(=O)NCCC[C@H](NC(=O)Cn1cncn1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C24H26FN5O4/c1-17(31)27-12-2-3-22(29-24(33)14-30-16-26-15-28-30)23(32)13-18-4-8-20(9-5-18)34-21-10-6-19(25)7-11-21/h4-11,15-16,22H,2-3,12-14H2,1H3,(H,27,31)(H,29,33)/t22-/m0/s1
InChIKeyBDJKEWIKVFOZOY-QFIPXVFZSA-N
XLogP2.42
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide 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)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethyl]-2-phenylpropanamide
CID 168291461
N-[2-(4-methylphenoxy)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51077253
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
N-[2-(4-methoxyphenyl)ethyl]-1-(1H-tetrazol-1-yl)cyclohexanecarboxamide
CID 45493996
2-(2-methoxyphenyl)-N-[(2R)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-yl]acetamide
CID 129528837
1'-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-10H-spiro[2-oxa-11-azatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene-9,4'-piperidin]-10-one
CID 131924102
(10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 164634664
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide (CID 58522906) is N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide is CC(=O)NCCC[C@H](NC(=O)Cn1cncn1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is BDJKEWIKVFOZOY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-17(31)27-12-2-3-22(29-24(33)14-30-16-26-15-28-30)23(32)13-18-4-8-20(9-5-18)34-21-10-6-19(25)7-11-21/h4-11,15-16,22H,2-3,12-14H2,1H3,(H,27,31)(H,29,33)/t22-/m0/s1.
What are the key properties of N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 467.50 g/mol, XLogP of 2.42, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 58522906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).