[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate

C28H28FN3O2 — CID 91466532

IUPAC[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)ONC(c1cn[nH]c1)c1ccc(F)c(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C28H28FN3O2/c1-28(2,3)16-26(33)34-32-27(23-17-30-31-18-23)22-13-14-25(29)24(15-22)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-15,17-18,27,32H,16H2,1-3H3,(H,30,31)
InChIKeyFEMUOJOJXONDRS-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.46
Rot. Bonds7

About [[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate

[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate (PubChem CID 91466532) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is [[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate
PubChem CID91466532
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)ONC(c1cn[nH]c1)c1ccc(F)c(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C28H28FN3O2/c1-28(2,3)16-26(33)34-32-27(23-17-30-31-18-23)22-13-14-25(29)24(15-22)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-15,17-18,27,32H,16H2,1-3H3,(H,30,31)
InChIKeyFEMUOJOJXONDRS-UHFFFAOYSA-N
XLogP6.46
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate?
The IUPAC name of [[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate (CID 91466532) is [[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate.
What is the SMILES notation for [[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate?
The canonical SMILES for [[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)ONC(c1cn[nH]c1)c1ccc(F)c(-c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of [[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate?
The InChIKey is FEMUOJOJXONDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-28(2,3)16-26(33)34-32-27(23-17-30-31-18-23)22-13-14-25(29)24(15-22)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-15,17-18,27,32H,16H2,1-3H3,(H,30,31).
What are the key properties of [[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate?
[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate has a molecular weight of 457.55 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino] 3,3-dimethylbutanoate is sourced from PubChem (CID 91466532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).