2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide

C17H12F6N4O2 — CID 163538527

IUPAC2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide
SMILESO=C(NCc1cc(C2=CCN=C2C(F)(F)F)n[nH]1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H12F6N4O2/c18-16(19,20)14-10(5-6-24-14)12-7-9(26-27-12)8-25-15(28)11-3-1-2-4-13(11)29-17(21,22)23/h1-5,7H,6,8H2,(H,25,28)(H,26,27)
InChIKeyFOGRPKOQDOAACZ-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.64
Rot. Bonds5

About 2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide

2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide (PubChem CID 163538527) has the molecular formula C17H12F6N4O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is 2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide
PubChem CID163538527
Molecular FormulaC17H12F6N4O2
Molecular Weight418.30 g/mol
Exact Mass418.09
IUPAC Name2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide
SMILESO=C(NCc1cc(C2=CCN=C2C(F)(F)F)n[nH]1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H12F6N4O2/c18-16(19,20)14-10(5-6-24-14)12-7-9(26-27-12)8-25-15(28)11-3-1-2-4-13(11)29-17(21,22)23/h1-5,7H,6,8H2,(H,25,28)(H,26,27)
InChIKeyFOGRPKOQDOAACZ-UHFFFAOYSA-N
XLogP3.64
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 156574687
N-[[3-(4-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 166635995
N-[[3-(2-hydroxy-5-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 163547227
ethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 156804938
ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 156804936
N-benzyl-2-(trifluoromethoxy)benzamide
CID 174848356
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzamide
CID 75515842
3-phenyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 25357745
3-amino-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 64523070
[4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid
CID 140784412
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-2-(trifluoromethoxy)benzamide
CID 69470093
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-(trifluoromethoxy)benzamide
CID 122317868

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide?
The IUPAC name of 2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide (CID 163538527) is 2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide.
What is the SMILES notation for 2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide?
The canonical SMILES for 2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide is O=C(NCc1cc(C2=CCN=C2C(F)(F)F)n[nH]1)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide?
The InChIKey is FOGRPKOQDOAACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N4O2/c18-16(19,20)14-10(5-6-24-14)12-7-9(26-27-12)8-25-15(28)11-3-1-2-4-13(11)29-17(21,22)23/h1-5,7H,6,8H2,(H,25,28)(H,26,27).
What are the key properties of 2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide?
2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide has a molecular weight of 418.30 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide is sourced from PubChem (CID 163538527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).