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

C24H27F3N4O — CID 126753725

IUPACN-tert-butyl-3-(3-tert-butyl-1,2,4-triazol-4-yl)-5-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)(C)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-n2cnnc2C(C)(C)C)c1
InChIInChI=1S/C24H27F3N4O/c1-22(2,3)21-30-28-14-31(21)19-12-16(11-17(13-19)20(32)29-23(4,5)6)15-7-9-18(10-8-15)24(25,26)27/h7-14H,1-6H3,(H,29,32)
InChIKeyDUUPMLROTBGHKK-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.78
Rot. Bonds3

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

N-tert-butyl-3-(3-tert-butyl-1,2,4-triazol-4-yl)-5-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 126753725) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is N-tert-butyl-3-(3-tert-butyl-1,2,4-triazol-4-yl)-5-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-(3-tert-butyl-1,2,4-triazol-4-yl)-5-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID126753725
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC NameN-tert-butyl-3-(3-tert-butyl-1,2,4-triazol-4-yl)-5-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)(C)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-n2cnnc2C(C)(C)C)c1
InChIInChI=1S/C24H27F3N4O/c1-22(2,3)21-30-28-14-31(21)19-12-16(11-17(13-19)20(32)29-23(4,5)6)15-7-9-18(10-8-15)24(25,26)27/h7-14H,1-6H3,(H,29,32)
InChIKeyDUUPMLROTBGHKK-UHFFFAOYSA-N
XLogP5.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(3-tert-butyl-1,2,4-triazol-4-yl)-5-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-tert-butyl-3-(3-tert-butyl-1,2,4-triazol-4-yl)-5-[4-(trifluoromethyl)phenyl]benzamide (CID 126753725) is N-tert-butyl-3-(3-tert-butyl-1,2,4-triazol-4-yl)-5-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-(3-tert-butyl-1,2,4-triazol-4-yl)-5-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-tert-butyl-3-(3-tert-butyl-1,2,4-triazol-4-yl)-5-[4-(trifluoromethyl)phenyl]benzamide is CC(C)(C)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-n2cnnc2C(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-(3-tert-butyl-1,2,4-triazol-4-yl)-5-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DUUPMLROTBGHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O/c1-22(2,3)21-30-28-14-31(21)19-12-16(11-17(13-19)20(32)29-23(4,5)6)15-7-9-18(10-8-15)24(25,26)27/h7-14H,1-6H3,(H,29,32).
What are the key properties of N-tert-butyl-3-(3-tert-butyl-1,2,4-triazol-4-yl)-5-[4-(trifluoromethyl)phenyl]benzamide?
N-tert-butyl-3-(3-tert-butyl-1,2,4-triazol-4-yl)-5-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 444.50 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(3-tert-butyl-1,2,4-triazol-4-yl)-5-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 126753725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).