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

C21H21F4N3O3 — CID 156804938

IUPACethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
SMILESCC.COc1c(F)cccc1-c1cc(CNC(=O)c2ccccc2OC(F)(F)F)[nH]n1
InChIInChI=1S/C19H15F4N3O3.C2H6/c1-28-17-12(6-4-7-14(17)20)15-9-11(25-26-15)10-24-18(27)13-5-2-3-8-16(13)29-19(21,22)23;1-2/h2-9H,10H2,1H3,(H,24,27)(H,25,26);1-2H3
InChIKeyLSVISWNOFYBJCJ-UHFFFAOYSA-N
MW439.41 g/mol
LogP5.08
Rot. Bonds6

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

ethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide (PubChem CID 156804938) has the molecular formula C21H21F4N3O3 and a molecular weight of 439.41 g/mol. Its IUPAC name is ethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Nameethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
PubChem CID156804938
Molecular FormulaC21H21F4N3O3
Molecular Weight439.41 g/mol
Exact Mass439.15
IUPAC Nameethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
SMILESCC.COc1c(F)cccc1-c1cc(CNC(=O)c2ccccc2OC(F)(F)F)[nH]n1
InChIInChI=1S/C19H15F4N3O3.C2H6/c1-28-17-12(6-4-7-14(17)20)15-9-11(25-26-15)10-24-18(27)13-5-2-3-8-16(13)29-19(21,22)23;1-2/h2-9H,10H2,1H3,(H,24,27)(H,25,26);1-2H3
InChIKeyLSVISWNOFYBJCJ-UHFFFAOYSA-N
XLogP5.08
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(4-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 166635995
N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 156574687
ethane;N-[[3-(5-fluoro-2-propoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 156804936
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
N-benzyl-2-(trifluoromethoxy)benzamide
CID 174848356
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzamide
CID 75515842
[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
2,6-difluoro-N'-[2-(trifluoromethoxy)benzoyl]benzohydrazide
CID 2744785
N-[(2-fluorophenyl)methyl]-2,3-dimethoxybenzamide
CID 17068329
[4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid
CID 140784412
3-phenyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 25357745

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of ethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide (CID 156804938) is ethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for ethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for ethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide is CC.COc1c(F)cccc1-c1cc(CNC(=O)c2ccccc2OC(F)(F)F)[nH]n1.
What is the InChIKey of ethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is LSVISWNOFYBJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O3.C2H6/c1-28-17-12(6-4-7-14(17)20)15-9-11(25-26-15)10-24-18(27)13-5-2-3-8-16(13)29-19(21,22)23;1-2/h2-9H,10H2,1H3,(H,24,27)(H,25,26);1-2H3.
What are the key properties of ethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
ethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 439.41 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[3-(3-fluoro-2-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 156804938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).