2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide

C22H18F3N3O2 — CID 174477883

IUPAC2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)c1cc(Cc2c(N)cccc2C(=O)Nc2ccccc2C(F)(F)F)ccn1
InChIInChI=1S/C22H18F3N3O2/c1-13(29)20-12-14(9-10-27-20)11-16-15(5-4-7-18(16)26)21(30)28-19-8-3-2-6-17(19)22(23,24)25/h2-10,12H,11,26H2,1H3,(H,28,30)
InChIKeyPRYAHJXTLZHTAH-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.73
Rot. Bonds5

About 2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide

2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide (PubChem CID 174477883) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide
PubChem CID174477883
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)c1cc(Cc2c(N)cccc2C(=O)Nc2ccccc2C(F)(F)F)ccn1
InChIInChI=1S/C22H18F3N3O2/c1-13(29)20-12-14(9-10-27-20)11-16-15(5-4-7-18(16)26)21(30)28-19-8-3-2-6-17(19)22(23,24)25/h2-10,12H,11,26H2,1H3,(H,28,30)
InChIKeyPRYAHJXTLZHTAH-UHFFFAOYSA-N
XLogP4.73
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-methylsulfinylphenyl)-2-(pyridin-4-ylmethyl)benzamide
CID 174384154
2-amino-5-methyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 62511382
2,3-dimethyl-N-[2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 110860798
N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 1278699
4-N-(2-methylphenyl)-2-N-[2-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109091026
N-(2-hydroxyethyl)-2-methyl-3-[[4-[[2-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]benzamide
CID 164735174
4-(2-methylanilino)-N-[2-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109219031
2-N-butyl-4-N-[2-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109079504
5-amino-N-[2-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 81319297
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 108785392
4-(2,6-difluoroanilino)-N-[2-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109222054
2-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 103857081

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide (CID 174477883) is 2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide is CC(=O)c1cc(Cc2c(N)cccc2C(=O)Nc2ccccc2C(F)(F)F)ccn1.
What is the InChIKey of 2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PRYAHJXTLZHTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-13(29)20-12-14(9-10-27-20)11-16-15(5-4-7-18(16)26)21(30)28-19-8-3-2-6-17(19)22(23,24)25/h2-10,12H,11,26H2,1H3,(H,28,30).
What are the key properties of 2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide?
2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 413.40 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyl-4-pyridinyl)methyl]-3-amino-N-[2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 174477883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).