2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C22H24FN5O3 — CID 56524284

IUPAC2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C(NC(=O)c3ccccc3F)C(C)C)n2)cc1
InChIInChI=1S/C22H24FN5O3/c1-13(2)19(26-21(29)16-6-4-5-7-17(16)23)22(30)24-12-18-25-20(28-27-18)14-8-10-15(31-3)11-9-14/h4-11,13,19H,12H2,1-3H3,(H,24,30)(H,26,29)(H,25,27,28)
InChIKeyMHDQDSSUXXIPDF-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.69
Rot. Bonds8

About 2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 56524284) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID56524284
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C(NC(=O)c3ccccc3F)C(C)C)n2)cc1
InChIInChI=1S/C22H24FN5O3/c1-13(2)19(26-21(29)16-6-4-5-7-17(16)23)22(30)24-12-18-25-20(28-27-18)14-8-10-15(31-3)11-9-14/h4-11,13,19H,12H2,1-3H3,(H,24,30)(H,26,29)(H,25,27,28)
InChIKeyMHDQDSSUXXIPDF-UHFFFAOYSA-N
XLogP2.69
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide 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

N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 56524387
benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56524665
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 56524656
2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide
CID 56523907
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
CID 119319166
2-fluoro-N-[1-[[2-(methoxymethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 134023150
2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide
CID 56524394
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524207
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
5-(4-chlorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyrazole-4-carboxamide
CID 56527832
3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527800

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 56524284) is 2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is COc1ccc(-c2n[nH]c(CNC(=O)C(NC(=O)c3ccccc3F)C(C)C)n2)cc1.
What is the InChIKey of 2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is MHDQDSSUXXIPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-13(2)19(26-21(29)16-6-4-5-7-17(16)23)22(30)24-12-18-25-20(28-27-18)14-8-10-15(31-3)11-9-14/h4-11,13,19H,12H2,1-3H3,(H,24,30)(H,26,29)(H,25,27,28).
What are the key properties of 2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 425.46 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 56524284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).