3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide

C28H27F2N3O2 — CID 51069150

IUPAC3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C(=O)c1cccc(F)c1
InChIInChI=1S/C28H27F2N3O2/c1-19(2)17-33(27(34)21-12-9-13-22(29)16-21)18-23-26(20-10-5-4-6-11-20)31-32(3)28(23)35-25-15-8-7-14-24(25)30/h4-16,19H,17-18H2,1-3H3
InChIKeyLNCKKNATTZNZKO-UHFFFAOYSA-N
MW475.54 g/mol
LogP6.46
Rot. Bonds8

About 3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide

3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 51069150) has the molecular formula C28H27F2N3O2 and a molecular weight of 475.54 g/mol. Its IUPAC name is 3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID51069150
Molecular FormulaC28H27F2N3O2
Molecular Weight475.54 g/mol
Exact Mass475.21
IUPAC Name3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C(=O)c1cccc(F)c1
InChIInChI=1S/C28H27F2N3O2/c1-19(2)17-33(27(34)21-12-9-13-22(29)16-21)18-23-26(20-10-5-4-6-11-20)31-32(3)28(23)35-25-15-8-7-14-24(25)30/h4-16,19H,17-18H2,1-3H3
InChIKeyLNCKKNATTZNZKO-UHFFFAOYSA-N
XLogP6.46
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 51069148
N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide
CID 46139741
3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51069229
[(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate
CID 93219440
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136212
(2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93219444
(2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93224181
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46026361
2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide
CID 51069185
(2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93219419
3-fluoro-N-[[5-(4-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 24718182
(2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 93224182

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide (CID 51069150) is 3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide is CC(C)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is LNCKKNATTZNZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O2/c1-19(2)17-33(27(34)21-12-9-13-22(29)16-21)18-23-26(20-10-5-4-6-11-20)31-32(3)28(23)35-25-15-8-7-14-24(25)30/h4-16,19H,17-18H2,1-3H3.
What are the key properties of 3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 475.54 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 51069150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).