3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide

C20H15F3N4O2 — CID 54596347

IUPAC3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2cc3ccccc3o2)cc1N
InChIInChI=1S/C20H15F3N4O2/c1-27-15(10-17(26-27)20(21,22)23)13-7-6-12(8-14(13)24)19(28)25-18-9-11-4-2-3-5-16(11)29-18/h2-10H,24H2,1H3,(H,25,28)
InChIKeyIXCYWQFUUBIDEL-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.69
Rot. Bonds3

About 3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide

3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide (PubChem CID 54596347) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
PubChem CID54596347
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2cc3ccccc3o2)cc1N
InChIInChI=1S/C20H15F3N4O2/c1-27-15(10-17(26-27)20(21,22)23)13-7-6-12(8-14(13)24)19(28)25-18-9-11-4-2-3-5-16(11)29-18/h2-10H,24H2,1H3,(H,25,28)
InChIKeyIXCYWQFUUBIDEL-UHFFFAOYSA-N
XLogP4.69
TPSA86.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-butyl-3-ethoxyindazole-6-carboxamide
CID 11958395
3-ethoxy-2-ethyl-N-o-anisyl-indazole-6-carboxamide
CID 11958433
2H-Indazole-6-carboxamide, 3-ethoxy-2-methyl-N-(4-phenylbutyl)-
CID 11958437
3-ethoxy-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide
CID 11958687
3-ethoxy-N-[2-(4-methylphenyl)ethyl]-2-propylindazole-6-carboxamide
CID 11958689
2H-Indazole-6-carboxamide, 3-ethoxy-N-(4-phenylbutyl)-2-propyl-
CID 11958696
2H-Indazole-6-carboxamide, 3-ethoxy-2-ethyl-N-(4-phenylbutyl)-
CID 11958699
N-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enoxy-6-indazolecarboxamide
CID 11958830
2H-Indazole-6-carboxamide, 2-butyl-3-ethoxy-N-(4-phenylbutyl)-
CID 11958414
2-butyl-3-ethoxy-N-[2-(4-methylphenyl)ethyl]indazole-6-carboxamide
CID 11958415
2-butyl-3-ethoxy-N-[(2-methoxyphenyl)methyl]indazole-6-carboxamide
CID 11958417
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-ethoxy-2-methylindazole-6-carboxamide
CID 11958422

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The IUPAC name of 3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide (CID 54596347) is 3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide.
What is the SMILES notation for 3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The canonical SMILES for 3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide is Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2cc3ccccc3o2)cc1N.
What is the InChIKey of 3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The InChIKey is IXCYWQFUUBIDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-27-15(10-17(26-27)20(21,22)23)13-7-6-12(8-14(13)24)19(28)25-18-9-11-4-2-3-5-16(11)29-18/h2-10H,24H2,1H3,(H,25,28).
What are the key properties of 3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide has a molecular weight of 400.36 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-benzofuran-2-yl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 54596347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).