ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide

C23H25F4N3O3 — CID 156804936

IUPACethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
SMILESCC.CCCOc1ccc(F)cc1-c1cc(CNC(=O)c2ccccc2OC(F)(F)F)[nH]n1
InChIInChI=1S/C21H19F4N3O3.C2H6/c1-2-9-30-18-8-7-13(22)10-16(18)17-11-14(27-28-17)12-26-20(29)15-5-3-4-6-19(15)31-21(23,24)25;1-2/h3-8,10-11H,2,9,12H2,1H3,(H,26,29)(H,27,28);1-2H3
InChIKeyHHBKACCJKYZQGG-UHFFFAOYSA-N
MW467.46 g/mol
LogP5.86
Rot. Bonds8

About ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide

ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide (PubChem CID 156804936) has the molecular formula C23H25F4N3O3 and a molecular weight of 467.46 g/mol. Its IUPAC name is ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Nameethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
PubChem CID156804936
Molecular FormulaC23H25F4N3O3
Molecular Weight467.46 g/mol
Exact Mass467.18
IUPAC Nameethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
SMILESCC.CCCOc1ccc(F)cc1-c1cc(CNC(=O)c2ccccc2OC(F)(F)F)[nH]n1
InChIInChI=1S/C21H19F4N3O3.C2H6/c1-2-9-30-18-8-7-13(22)10-16(18)17-11-14(27-28-17)12-26-20(29)15-5-3-4-6-19(15)31-21(23,24)25;1-2/h3-8,10-11H,2,9,12H2,1H3,(H,26,29)(H,27,28);1-2H3
InChIKeyHHBKACCJKYZQGG-UHFFFAOYSA-N
XLogP5.86
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 55.86
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
ethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 156804938
N-[[3-(2-hydroxy-5-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 163547227
2-(trifluoromethoxy)-N-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]-1H-pyrazol-5-yl]methyl]benzamide
CID 163538527
[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride
CID 159899199
N-benzyl-2-(trifluoromethoxy)benzamide
CID 174848356
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzamide
CID 75515842
3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
N-(furan-2-ylmethyl)-2-propoxybenzamide
CID 4947937
4-fluoro-N-methyl-2-propoxybenzamide
CID 176894909
N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 54847214

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide (CID 156804936) is ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide is CC.CCCOc1ccc(F)cc1-c1cc(CNC(=O)c2ccccc2OC(F)(F)F)[nH]n1.
What is the InChIKey of ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is HHBKACCJKYZQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3.C2H6/c1-2-9-30-18-8-7-13(22)10-16(18)17-11-14(27-28-17)12-26-20(29)15-5-3-4-6-19(15)31-21(23,24)25;1-2/h3-8,10-11H,2,9,12H2,1H3,(H,26,29)(H,27,28);1-2H3.
What are the key properties of ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 467.46 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 156804936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).