N-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide

C26H24FN5O2 — CID 44612573

IUPACN-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESCC(C)(NC(=O)c1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)n(Cc2ccccc2)n1
InChIInChI=1S/C26H24FN5O2/c1-26(2,30-23(33)20-13-15-21(27)16-14-20)24(34)29-25-28-22(19-11-7-4-8-12-19)32(31-25)17-18-9-5-3-6-10-18/h3-16H,17H2,1-2H3,(H,30,33)(H,29,31,34)
InChIKeyCOKOQQSJPNIABB-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.28
Rot. Bonds7

About N-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide

N-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide (PubChem CID 44612573) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide
PubChem CID44612573
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC NameN-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESCC(C)(NC(=O)c1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)n(Cc2ccccc2)n1
InChIInChI=1S/C26H24FN5O2/c1-26(2,30-23(33)20-13-15-21(27)16-14-20)24(34)29-25-28-22(19-11-7-4-8-12-19)32(31-25)17-18-9-5-3-6-10-18/h3-16H,17H2,1-2H3,(H,30,33)(H,29,31,34)
InChIKeyCOKOQQSJPNIABB-UHFFFAOYSA-N
XLogP4.28
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide
CID 70928798
N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide
CID 89109085
1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
CID 57435355
2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 45122380
4-[2-[(4-fluorophenyl)methyl]indazol-3-yl]benzoic acid
CID 69057912
N-(1-benzyl-3-phenylpyrazol-5-yl)-2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanamide
CID 44612210
N-[1-[[5-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenyl-1,3-thiazol-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide
CID 57476897
1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 154636989
4-fluoro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19405943
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide
CID 1236021
4-fluoro-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 17052782

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide (CID 44612573) is N-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide is CC(C)(NC(=O)c1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)n(Cc2ccccc2)n1.
What is the InChIKey of N-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide?
The InChIKey is COKOQQSJPNIABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-26(2,30-23(33)20-13-15-21(27)16-14-20)24(34)29-25-28-22(19-11-7-4-8-12-19)32(31-25)17-18-9-5-3-6-10-18/h3-16H,17H2,1-2H3,(H,30,33)(H,29,31,34).
What are the key properties of N-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide?
N-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide has a molecular weight of 457.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 44612573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).