N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide

C21H20F3N5O2 — CID 42033517

IUPACN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H20F3N5O2/c1-2-9-28(11-18(30)27-17-8-7-16(22)19(23)20(17)24)21(31)15-5-3-14(4-6-15)10-29-13-25-12-26-29/h3-8,12-13H,2,9-11H2,1H3,(H,27,30)
InChIKeySLGOMYNSTAGCDY-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.23
Rot. Bonds8

About N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 42033517) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID42033517
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC NameN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H20F3N5O2/c1-2-9-28(11-18(30)27-17-8-7-16(22)19(23)20(17)24)21(31)15-5-3-14(4-6-15)10-29-13-25-12-26-29/h3-8,12-13H,2,9-11H2,1H3,(H,27,30)
InChIKeySLGOMYNSTAGCDY-UHFFFAOYSA-N
XLogP3.23
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyridine-4-carboxamide
CID 27773073
4-iodo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773080
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 43038168
3,4-dimethyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 112790057
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-phenyl-N-propylpyrazole-4-carboxamide
CID 27773162
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 27773087
5-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-phenyl-N-propylpyrazole-3-carboxamide
CID 55755016
3-acetamido-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773105
3-bromo-4-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773146
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 38768902
3-chloro-4,5-dimethoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 26730465
N-[2-(4-chloroanilino)-2-oxoethyl]-N-propyl-2-(1,2,4-triazol-1-yl)acetamide
CID 56805253

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 42033517) is N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is SLGOMYNSTAGCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-2-9-28(11-18(30)27-17-8-7-16(22)19(23)20(17)24)21(31)15-5-3-14(4-6-15)10-29-13-25-12-26-29/h3-8,12-13H,2,9-11H2,1H3,(H,27,30).
What are the key properties of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 431.42 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 42033517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).