2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide

C26H25FN4O2 — CID 95768289

IUPAC2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H](c1cccc(F)c1)c1cnn(C)c1
InChIInChI=1S/C26H25FN4O2/c1-30(26(20-16-28-31(2)17-20)19-7-6-8-21(27)15-19)18-25(32)29-22-11-13-24(14-12-22)33-23-9-4-3-5-10-23/h3-17,26H,18H2,1-2H3,(H,29,32)/t26-/m1/s1
InChIKeyMMDXOYKXQOMCDQ-AREMUKBSSA-N
MW444.51 g/mol
LogP5.01
Rot. Bonds8

About 2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide

2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide (PubChem CID 95768289) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide
PubChem CID95768289
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H](c1cccc(F)c1)c1cnn(C)c1
InChIInChI=1S/C26H25FN4O2/c1-30(26(20-16-28-31(2)17-20)19-7-6-8-21(27)15-19)18-25(32)29-22-11-13-24(14-12-22)33-23-9-4-3-5-10-23/h3-17,26H,18H2,1-2H3,(H,29,32)/t26-/m1/s1
InChIKeyMMDXOYKXQOMCDQ-AREMUKBSSA-N
XLogP5.01
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide (CID 95768289) is 2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide is CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H](c1cccc(F)c1)c1cnn(C)c1.
What is the InChIKey of 2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is MMDXOYKXQOMCDQ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-30(26(20-16-28-31(2)17-20)19-7-6-8-21(27)15-19)18-25(32)29-22-11-13-24(14-12-22)33-23-9-4-3-5-10-23/h3-17,26H,18H2,1-2H3,(H,29,32)/t26-/m1/s1.
What are the key properties of 2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide?
2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 444.51 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 95768289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).