4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide

C23H21ClF2N4O2 — CID 162300830

IUPAC4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
SMILESO=C(N/C(Cc1cc(-c2ccc(F)cc2)n[nH]1)=N/C1CCOCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H21ClF2N4O2/c24-19-6-3-15(11-20(19)26)23(31)28-22(27-17-7-9-32-10-8-17)13-18-12-21(30-29-18)14-1-4-16(25)5-2-14/h1-6,11-12,17H,7-10,13H2,(H,29,30)(H,27,28,31)
InChIKeyGSENBTYPDRNJHM-UHFFFAOYSA-N
MW458.90 g/mol
LogP4.56
Rot. Bonds5

About 4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide

4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide (PubChem CID 162300830) has the molecular formula C23H21ClF2N4O2 and a molecular weight of 458.90 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
PubChem CID162300830
Molecular FormulaC23H21ClF2N4O2
Molecular Weight458.90 g/mol
Exact Mass458.13
IUPAC Name4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
SMILESO=C(N/C(Cc1cc(-c2ccc(F)cc2)n[nH]1)=N/C1CCOCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H21ClF2N4O2/c24-19-6-3-15(11-20(19)26)23(31)28-22(27-17-7-9-32-10-8-17)13-18-12-21(30-29-18)14-1-4-16(25)5-2-14/h1-6,11-12,17H,7-10,13H2,(H,29,30)(H,27,28,31)
InChIKeyGSENBTYPDRNJHM-UHFFFAOYSA-N
XLogP4.56
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
CID 146900828
4-chloro-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
CID 146899666
N-[N-cyclopropyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
CID 162300827
N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide
CID 146900822
3-cyano-N-[N-(4,4-difluorocyclohexyl)-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide
CID 146900187
N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide
CID 147964287
4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 126625740
4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide
CID 147972242
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]acetic acid
CID 82392813
4-chloro-N-[N'-(4,4-difluorocyclohexyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 118375791
3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide
CID 72944627

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide?
The IUPAC name of 4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide (CID 162300830) is 4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide.
What is the SMILES notation for 4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide?
The canonical SMILES for 4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide is O=C(N/C(Cc1cc(-c2ccc(F)cc2)n[nH]1)=N/C1CCOCC1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide?
The InChIKey is GSENBTYPDRNJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2/c24-19-6-3-15(11-20(19)26)23(31)28-22(27-17-7-9-32-10-8-17)13-18-12-21(30-29-18)14-1-4-16(25)5-2-14/h1-6,11-12,17H,7-10,13H2,(H,29,30)(H,27,28,31).
What are the key properties of 4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide?
4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide has a molecular weight of 458.90 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-[C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide is sourced from PubChem (CID 162300830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).