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

C32H27F3N4O2 — CID 42665287

IUPACN-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide
SMILESCC(C)COc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)n1
InChIInChI=1S/C32H27F3N4O2/c1-21(2)20-41-31-37-29(25-9-6-10-26(19-25)32(33,34)35)39(38-31)28-17-15-27(16-18-28)36-30(40)24-13-11-23(12-14-24)22-7-4-3-5-8-22/h3-19,21H,20H2,1-2H3,(H,36,40)
InChIKeyUWBHEWDZHWKAHB-UHFFFAOYSA-N
MW556.59 g/mol
LogP7.91
Rot. Bonds8

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

N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide (PubChem CID 42665287) has the molecular formula C32H27F3N4O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide
PubChem CID42665287
Molecular FormulaC32H27F3N4O2
Molecular Weight556.59 g/mol
Exact Mass556.21
IUPAC NameN-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide
SMILESCC(C)COc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)n1
InChIInChI=1S/C32H27F3N4O2/c1-21(2)20-41-31-37-29(25-9-6-10-26(19-25)32(33,34)35)39(38-31)28-17-15-27(16-18-28)36-30(40)24-13-11-23(12-14-24)22-7-4-3-5-8-22/h3-19,21H,20H2,1-2H3,(H,36,40)
InChIKeyUWBHEWDZHWKAHB-UHFFFAOYSA-N
XLogP7.91
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-4-phenylbenzamide?
The IUPAC name of N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide (CID 42665287) is N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide is CC(C)COc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)n1.
What is the InChIKey of N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide?
The InChIKey is UWBHEWDZHWKAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O2/c1-21(2)20-41-31-37-29(25-9-6-10-26(19-25)32(33,34)35)39(38-31)28-17-15-27(16-18-28)36-30(40)24-13-11-23(12-14-24)22-7-4-3-5-8-22/h3-19,21H,20H2,1-2H3,(H,36,40).
What are the key properties of N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide?
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide has a molecular weight of 556.59 g/mol, XLogP of 7.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-phenylbenzamide is sourced from PubChem (CID 42665287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).