N-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide

C18H13F5N4O — CID 59547994

IUPACN-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide
SMILESNc1ccc(C(F)(F)F)c(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c1
InChIInChI=1S/C18H13F5N4O/c19-13-2-1-3-14(20)16(13)17(28)25-15-6-7-27(26-15)9-10-8-11(24)4-5-12(10)18(21,22)23/h1-8H,9,24H2,(H,25,26,28)
InChIKeyFGXIZXNKLGOVJU-UHFFFAOYSA-N
MW396.32 g/mol
LogP4.06
Rot. Bonds4

About N-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide

N-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide (PubChem CID 59547994) has the molecular formula C18H13F5N4O and a molecular weight of 396.32 g/mol. Its IUPAC name is N-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide
PubChem CID59547994
Molecular FormulaC18H13F5N4O
Molecular Weight396.32 g/mol
Exact Mass396.10
IUPAC NameN-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide
SMILESNc1ccc(C(F)(F)F)c(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c1
InChIInChI=1S/C18H13F5N4O/c19-13-2-1-3-14(20)16(13)17(28)25-15-6-7-27(26-15)9-10-8-11(24)4-5-12(10)18(21,22)23/h1-8H,9,24H2,(H,25,26,28)
InChIKeyFGXIZXNKLGOVJU-UHFFFAOYSA-N
XLogP4.06
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 59547908
CID 66770876
CID 66770876
disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride
CID 173016525
2,6-difluoro-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 17088808
N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide
CID 68643513
N-[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 66770627
2,6-dichloro-N-[1-[[2-(1,1-difluorobut-2-enyl)-6-fluorophenyl]methyl]pyrazol-3-yl]benzamide
CID 91044700
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19285757
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19285747
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19285860
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19285210
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyridine-3-carboxamide
CID 35273830

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide (CID 59547994) is N-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide is Nc1ccc(C(F)(F)F)c(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c1.
What is the InChIKey of N-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
The InChIKey is FGXIZXNKLGOVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N4O/c19-13-2-1-3-14(20)16(13)17(28)25-15-6-7-27(26-15)9-10-8-11(24)4-5-12(10)18(21,22)23/h1-8H,9,24H2,(H,25,26,28).
What are the key properties of N-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide?
N-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide has a molecular weight of 396.32 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 59547994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).