2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide

C27H27FN4O — CID 17448543

IUPAC2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C27H27FN4O/c1-19-25(20(2)32(31-19)18-21-9-5-3-6-10-21)17-29-26(22-11-7-4-8-12-22)27(33)30-24-15-13-23(28)14-16-24/h3-16,26,29H,17-18H2,1-2H3,(H,30,33)
InChIKeyZBDIALSRJLAXIC-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.16
Rot. Bonds8

About 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide (PubChem CID 17448543) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide
PubChem CID17448543
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C27H27FN4O/c1-19-25(20(2)32(31-19)18-21-9-5-3-6-10-21)17-29-26(22-11-7-4-8-12-22)27(33)30-24-15-13-23(28)14-16-24/h3-16,26,29H,17-18H2,1-2H3,(H,30,33)
InChIKeyZBDIALSRJLAXIC-UHFFFAOYSA-N
XLogP5.16
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-phenylpropanamide
CID 119694415
(2R)-N-(4-fluorophenyl)-2-phenyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetamide
CID 41099183
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285
3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-4-methylpentan-1-ol
CID 111469187
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
(2R)-2-(benzylamino)-N,2-diphenylacetamide
CID 101449959
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 112825576
(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 27655607
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
(E)-N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 19335694

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide?
The IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide (CID 17448543) is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide?
The canonical SMILES for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide?
The InChIKey is ZBDIALSRJLAXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-19-25(20(2)32(31-19)18-21-9-5-3-6-10-21)17-29-26(22-11-7-4-8-12-22)27(33)30-24-15-13-23(28)14-16-24/h3-16,26,29H,17-18H2,1-2H3,(H,30,33).
What are the key properties of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide?
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide has a molecular weight of 442.54 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-N-(4-fluorophenyl)-2-phenylacetamide is sourced from PubChem (CID 17448543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).