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

C18H18ClF3N4O2 — CID 147972242

IUPAC4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide
SMILESO=C(N/C(Cc1cc(C(F)(F)F)n[nH]1)=N\C1CCCOC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClF3N4O2/c19-12-5-3-11(4-6-12)17(27)24-16(23-13-2-1-7-28-10-13)9-14-8-15(26-25-14)18(20,21)22/h3-6,8,13H,1-2,7,9-10H2,(H,25,26)(H,23,24,27)
InChIKeyIROMLTQSHKRYMS-UHFFFAOYSA-N
MW414.82 g/mol
LogP3.63
Rot. Bonds4

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

4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide (PubChem CID 147972242) has the molecular formula C18H18ClF3N4O2 and a molecular weight of 414.82 g/mol. Its IUPAC name is 4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide
PubChem CID147972242
Molecular FormulaC18H18ClF3N4O2
Molecular Weight414.82 g/mol
Exact Mass414.11
IUPAC Name4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide
SMILESO=C(N/C(Cc1cc(C(F)(F)F)n[nH]1)=N\C1CCCOC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClF3N4O2/c19-12-5-3-11(4-6-12)17(27)24-16(23-13-2-1-7-28-10-13)9-14-8-15(26-25-14)18(20,21)22/h3-6,8,13H,1-2,7,9-10H2,(H,25,26)(H,23,24,27)
InChIKeyIROMLTQSHKRYMS-UHFFFAOYSA-N
XLogP3.63
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.63
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

N-[N-cyclobutyl-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3,4-difluorobenzamide
CID 147964287
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-3-fluoro-N-[C-[[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methyl]-N-(oxan-4-yl)carbonimidoyl]benzamide
CID 146899666
N-[(3S)-oxan-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 124606510
3-hydroxy-N-[[(3S)-oxan-3-yl]methyl]-5-(trifluoromethyl)benzamide
CID 125420338
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785
4-chloro-N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090213
N-[5-(oxan-3-yl)-1H-pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 138017040
4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965830

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide (CID 147972242) is 4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide is O=C(N/C(Cc1cc(C(F)(F)F)n[nH]1)=N\C1CCCOC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide?
The InChIKey is IROMLTQSHKRYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O2/c19-12-5-3-11(4-6-12)17(27)24-16(23-13-2-1-7-28-10-13)9-14-8-15(26-25-14)18(20,21)22/h3-6,8,13H,1-2,7,9-10H2,(H,25,26)(H,23,24,27).
What are the key properties of 4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide?
4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide has a molecular weight of 414.82 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N-(oxan-3-yl)-C-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]benzamide is sourced from PubChem (CID 147972242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).