N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide

C25H18F3N3O3 — CID 46091589

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)cc1
InChIInChI=1S/C25H18F3N3O3/c26-25(27,28)19-3-1-2-18(11-19)21-12-20(30-31-21)16-5-7-17(8-6-16)24(32)29-13-15-4-9-22-23(10-15)34-14-33-22/h1-12H,13-14H2,(H,29,32)(H,30,31)
InChIKeyVJERCSFMKUORAW-UHFFFAOYSA-N
MW465.43 g/mol
LogP5.42
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide (PubChem CID 46091589) has the molecular formula C25H18F3N3O3 and a molecular weight of 465.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
PubChem CID46091589
Molecular FormulaC25H18F3N3O3
Molecular Weight465.43 g/mol
Exact Mass465.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)cc1
InChIInChI=1S/C25H18F3N3O3/c26-25(27,28)19-3-1-2-18(11-19)21-12-20(30-31-21)16-5-7-17(8-6-16)24(32)29-13-15-4-9-22-23(10-15)34-14-33-22/h1-12H,13-14H2,(H,29,32)(H,30,31)
InChIKeyVJERCSFMKUORAW-UHFFFAOYSA-N
XLogP5.42
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 46091627
N-[(2,4-difluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 42691492
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid
CID 141357487
N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810985
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 50828708
N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 92772919
3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19513379
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
N-[(3,4-difluorophenyl)methyl]-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]benzamide
CID 46091676
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 31136944

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide (CID 46091589) is N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide?
The InChIKey is VJERCSFMKUORAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O3/c26-25(27,28)19-3-1-2-18(11-19)21-12-20(30-31-21)16-5-7-17(8-6-16)24(32)29-13-15-4-9-22-23(10-15)34-14-33-22/h1-12H,13-14H2,(H,29,32)(H,30,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide has a molecular weight of 465.43 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 46091589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).