N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide

C17H15F5N4O — CID 147964287

IUPACN-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide
SMILESO=C(N/C(Cc1cc(C(F)(F)F)n[nH]1)=N\C1CCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H15F5N4O/c18-12-5-4-9(6-13(12)19)16(27)24-15(23-10-2-1-3-10)8-11-7-14(26-25-11)17(20,21)22/h4-7,10H,1-3,8H2,(H,25,26)(H,23,24,27)
InChIKeyIQBWCMOULPFMCE-UHFFFAOYSA-N
MW386.32 g/mol
LogP3.63
Rot. Bonds4

About N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide

N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide (PubChem CID 147964287) has the molecular formula C17H15F5N4O and a molecular weight of 386.32 g/mol. Its IUPAC name is N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide
PubChem CID147964287
Molecular FormulaC17H15F5N4O
Molecular Weight386.32 g/mol
Exact Mass386.12
IUPAC NameN-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide
SMILESO=C(N/C(Cc1cc(C(F)(F)F)n[nH]1)=N\C1CCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H15F5N4O/c18-12-5-4-9(6-13(12)19)16(27)24-15(23-10-2-1-3-10)8-11-7-14(26-25-11)17(20,21)22/h4-7,10H,1-3,8H2,(H,25,26)(H,23,24,27)
InChIKeyIQBWCMOULPFMCE-UHFFFAOYSA-N
XLogP3.63
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide
CID 147972242
N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide
CID 146900822
4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
CID 146900828
4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
CID 162300830
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 126625739
4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
CID 146899666
N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4-difluorobenzamide
CID 71797047
N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide
CID 67967099
N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 77440034
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785
4-chloro-N-[N'-(4,4-difluorocyclohexyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 118375791

Frequently Asked Questions

What is the IUPAC name of N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide (CID 147964287) is N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide is O=C(N/C(Cc1cc(C(F)(F)F)n[nH]1)=N\C1CCC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide?
The InChIKey is IQBWCMOULPFMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N4O/c18-12-5-4-9(6-13(12)19)16(27)24-15(23-10-2-1-3-10)8-11-7-14(26-25-11)17(20,21)22/h4-7,10H,1-3,8H2,(H,25,26)(H,23,24,27).
What are the key properties of N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide?
N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide has a molecular weight of 386.32 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 147964287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).