N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C27H23F3N4O4 — CID 1030294

IUPACN-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)COc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C27H23F3N4O4/c1-16(2)14-36-26-32-24(17-4-3-5-19(12-17)27(28,29)30)34(33-26)21-9-7-20(8-10-21)31-25(35)18-6-11-22-23(13-18)38-15-37-22/h3-13,16H,14-15H2,1-2H3,(H,31,35)
InChIKeyGXPKTIQDQUEOLN-UHFFFAOYSA-N
MW524.50 g/mol
LogP5.97
Rot. Bonds7

About N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1030294) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID1030294
Molecular FormulaC27H23F3N4O4
Molecular Weight524.50 g/mol
Exact Mass524.17
IUPAC NameN-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)COc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C27H23F3N4O4/c1-16(2)14-36-26-32-24(17-4-3-5-19(12-17)27(28,29)30)34(33-26)21-9-7-20(8-10-21)31-25(35)18-6-11-22-23(13-18)38-15-37-22/h3-13,16H,14-15H2,1-2H3,(H,31,35)
InChIKeyGXPKTIQDQUEOLN-UHFFFAOYSA-N
XLogP5.97
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide
CID 42665287
3-bromo-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778629
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029397
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide
CID 42665253
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloropropanamide
CID 42778478
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1030243
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-chloro-2,2-dimethylpropanamide
CID 42778475
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide
CID 42809860
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-3,4-dichlorobenzamide
CID 1029360
N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 42778616
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide
CID 42778476

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 1030294) is N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is CC(C)COc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)n1.
What is the InChIKey of N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GXPKTIQDQUEOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c1-16(2)14-36-26-32-24(17-4-3-5-19(12-17)27(28,29)30)34(33-26)21-9-7-20(8-10-21)31-25(35)18-6-11-22-23(13-18)38-15-37-22/h3-13,16H,14-15H2,1-2H3,(H,31,35).
What are the key properties of N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 524.50 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1030294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).