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

C23H16F4N4O2 — CID 24718283

IUPACN-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCOc1nc(-c2ccc(F)cc2)n(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C23H16F4N4O2/c1-33-22-29-20(14-7-11-17(24)12-8-14)31(30-22)19-4-2-3-18(13-19)28-21(32)15-5-9-16(10-6-15)23(25,26)27/h2-13H,1H3,(H,28,32)
InChIKeySULAHIQOPMSAJK-UHFFFAOYSA-N
MW456.40 g/mol
LogP5.35
Rot. Bonds5

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

N-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 24718283) has the molecular formula C23H16F4N4O2 and a molecular weight of 456.40 g/mol. Its IUPAC name is N-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID24718283
Molecular FormulaC23H16F4N4O2
Molecular Weight456.40 g/mol
Exact Mass456.12
IUPAC NameN-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCOc1nc(-c2ccc(F)cc2)n(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C23H16F4N4O2/c1-33-22-29-20(14-7-11-17(24)12-8-14)31(30-22)19-4-2-3-18(13-19)28-21(32)15-5-9-16(10-6-15)23(25,26)27/h2-13H,1H3,(H,28,32)
InChIKeySULAHIQOPMSAJK-UHFFFAOYSA-N
XLogP5.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[3-[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42810002
N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 83284360
N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810019
N-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
CID 46134239
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42809982
N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810011
2-fluoro-N-[4-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777323
3-fluoro-N-[3-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42809874
N-[3-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
CID 46134061
N-[4-[5-(3-fluorophenyl)-3-[(4-fluorophenyl)methoxy]-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 46134245
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 24717981
4-fluoro-N-[3-[3-methyl-6-oxo-1-[4-(trifluoromethyl)phenyl]pyridazin-4-yl]phenyl]benzamide
CID 71542537

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 24718283) is N-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide is COc1nc(-c2ccc(F)cc2)n(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)n1.
What is the InChIKey of N-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is SULAHIQOPMSAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O2/c1-33-22-29-20(14-7-11-17(24)12-8-14)31(30-22)19-4-2-3-18(13-19)28-21(32)15-5-9-16(10-6-15)23(25,26)27/h2-13H,1H3,(H,28,32).
What are the key properties of N-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 456.40 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 24718283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).