N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide

C24H18F4N4O2 — CID 42809982

IUPACN-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCCOc1nc(-c2ccc(F)cc2)n(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C24H18F4N4O2/c1-2-34-23-30-21(15-5-9-18(25)10-6-15)32(31-23)20-13-11-19(12-14-20)29-22(33)16-3-7-17(8-4-16)24(26,27)28/h3-14H,2H2,1H3,(H,29,33)
InChIKeyIBMCOANAXLBOPB-UHFFFAOYSA-N
MW470.43 g/mol
LogP5.74
Rot. Bonds6

About N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide

N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 42809982) has the molecular formula C24H18F4N4O2 and a molecular weight of 470.43 g/mol. Its IUPAC name is N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID42809982
Molecular FormulaC24H18F4N4O2
Molecular Weight470.43 g/mol
Exact Mass470.14
IUPAC NameN-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCCOc1nc(-c2ccc(F)cc2)n(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C24H18F4N4O2/c1-2-34-23-30-21(15-5-9-18(25)10-6-15)32(31-23)20-13-11-19(12-14-20)29-22(33)16-3-7-17(8-4-16)24(26,27)28/h3-14H,2H2,1H3,(H,29,33)
InChIKeyIBMCOANAXLBOPB-UHFFFAOYSA-N
XLogP5.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42809983
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250
4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1027010
N-[4-[5-(3-fluorophenyl)-3-[(4-fluorophenyl)methoxy]-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 46134245
N-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 24718283
4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777385
N-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42669622
N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810011
4-methyl-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
CID 42777252
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide
CID 42665287
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 1029434
N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 42775826

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 42809982) is N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide is CCOc1nc(-c2ccc(F)cc2)n(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is IBMCOANAXLBOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O2/c1-2-34-23-30-21(15-5-9-18(25)10-6-15)32(31-23)20-13-11-19(12-14-20)29-22(33)16-3-7-17(8-4-16)24(26,27)28/h3-14H,2H2,1H3,(H,29,33).
What are the key properties of N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 470.43 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42809982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).