3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide

C22H23FN4O2 — CID 55893293

IUPAC3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide
SMILESCc1nn(C)c(C)c1CC(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C22H23FN4O2/c1-14-20(15(2)27(3)26-14)12-21(28)24-13-16-6-4-9-19(10-16)25-22(29)17-7-5-8-18(23)11-17/h4-11H,12-13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyADGPQKNEPIFNDN-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.29
Rot. Bonds6

About 3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide

3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide (PubChem CID 55893293) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide
PubChem CID55893293
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide
SMILESCc1nn(C)c(C)c1CC(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C22H23FN4O2/c1-14-20(15(2)27(3)26-14)12-21(28)24-13-16-6-4-9-19(10-16)25-22(29)17-7-5-8-18(23)11-17/h4-11H,12-13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyADGPQKNEPIFNDN-UHFFFAOYSA-N
XLogP3.29
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]benzamide
CID 55749397
3-fluoro-N-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide
CID 55894310
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 43350860
3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide
CID 55947223
3-fluoro-N-[3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]benzamide
CID 99834490
N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 47063751
3-fluoro-N-[3-[(3-pyridin-3-ylpropanoylamino)methyl]phenyl]benzamide
CID 47063746
N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]methyl]acetamide
CID 55674010
N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 75501229
N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 55894701
[3-(benzylcarbamoyl)phenyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55478627
3-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethoxy]benzamide
CID 55947735

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide (CID 55893293) is 3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide is Cc1nn(C)c(C)c1CC(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of 3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide?
The InChIKey is ADGPQKNEPIFNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-14-20(15(2)27(3)26-14)12-21(28)24-13-16-6-4-9-19(10-16)25-22(29)17-7-5-8-18(23)11-17/h4-11H,12-13H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of 3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide?
3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide has a molecular weight of 394.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 55893293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).