N-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide

C25H18F3N5O3 — CID 46228824

IUPACN-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide
SMILESCc1ccc(-n2nc(C(F)(F)F)cc2NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)cc1
InChIInChI=1S/C25H18F3N5O3/c1-14-8-10-16(11-9-14)33-21(13-20(32-33)25(26,27)28)30-23(34)15-4-2-5-17(12-15)36-19-7-3-6-18-22(19)31-24(35)29-18/h2-13H,1H3,(H,30,34)(H2,29,31,35)
InChIKeyDOOHEZACSGBMDC-UHFFFAOYSA-N
MW493.45 g/mol
LogP5.41
Rot. Bonds5

About N-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide

N-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide (PubChem CID 46228824) has the molecular formula C25H18F3N5O3 and a molecular weight of 493.45 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide
PubChem CID46228824
Molecular FormulaC25H18F3N5O3
Molecular Weight493.45 g/mol
Exact Mass493.14
IUPAC NameN-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide
SMILESCc1ccc(-n2nc(C(F)(F)F)cc2NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)cc1
InChIInChI=1S/C25H18F3N5O3/c1-14-8-10-16(11-9-14)33-21(13-20(32-33)25(26,27)28)30-23(34)15-4-2-5-17(12-15)36-19-7-3-6-18-22(19)31-24(35)29-18/h2-13H,1H3,(H,30,34)(H2,29,31,35)
InChIKeyDOOHEZACSGBMDC-UHFFFAOYSA-N
XLogP5.41
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide?
The IUPAC name of N-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide (CID 46228824) is N-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide?
The canonical SMILES for N-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide is Cc1ccc(-n2nc(C(F)(F)F)cc2NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide?
The InChIKey is DOOHEZACSGBMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O3/c1-14-8-10-16(11-9-14)33-21(13-20(32-33)25(26,27)28)30-23(34)15-4-2-5-17(12-15)36-19-7-3-6-18-22(19)31-24(35)29-18/h2-13H,1H3,(H,30,34)(H2,29,31,35).
What are the key properties of N-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide?
N-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide has a molecular weight of 493.45 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide is sourced from PubChem (CID 46228824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).