2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide

C28H28N4O2 — CID 100585086

IUPAC2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)cc2)n1
InChIInChI=1S/C28H28N4O2/c1-19-17-20(2)32(31-19)18-22-13-15-24(16-14-22)27(33)30-26-12-8-7-11-25(26)28(34)29-21(3)23-9-5-4-6-10-23/h4-17,21H,18H2,1-3H3,(H,29,34)(H,30,33)/t21-/m0/s1
InChIKeyOCDZEVDUSNWSIA-NRFANRHFSA-N
MW452.56 g/mol
LogP5.29
Rot. Bonds7

About 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide

2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 100585086) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID100585086
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)cc2)n1
InChIInChI=1S/C28H28N4O2/c1-19-17-20(2)32(31-19)18-22-13-15-24(16-14-22)27(33)30-26-12-8-7-11-25(26)28(34)29-21(3)23-9-5-4-6-10-23/h4-17,21H,18H2,1-3H3,(H,29,34)(H,30,33)/t21-/m0/s1
InChIKeyOCDZEVDUSNWSIA-NRFANRHFSA-N
XLogP5.29
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]benzoate
CID 100584704
N-(2-aminophenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 58930508
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 100585501
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methoxyphenyl)benzamide
CID 48980458
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-3-phenylbutyl]benzamide
CID 95869297
4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid
CID 119201245
2-[(4-bromobenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 2943396
2-[[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]amino]-N-(1-phenylethyl)benzamide
CID 3950868
N-(1-phenylethyl)-2-[(4-propoxybenzoyl)amino]benzamide
CID 4938490
3-bromo-4-methyl-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 4935158
2-[[4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40736665
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 48981331

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 100585086) is 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide is Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)cc2)n1.
What is the InChIKey of 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is OCDZEVDUSNWSIA-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-19-17-20(2)32(31-19)18-22-13-15-24(16-14-22)27(33)30-26-12-8-7-11-25(26)28(34)29-21(3)23-9-5-4-6-10-23/h4-17,21H,18H2,1-3H3,(H,29,34)(H,30,33)/t21-/m0/s1.
What are the key properties of 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 452.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 100585086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).