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

C21H18F6N4O — CID 86577056

IUPAC2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C)(C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6N4O/c1-3-19(2,13-5-4-6-14(9-13)20(22,23)24)18(32)30-16-10-15(21(25,26)27)7-8-17(16)31-12-28-11-29-31/h4-12H,3H2,1-2H3,(H,30,32)
InChIKeyCWUHBHMBLSSDEV-UHFFFAOYSA-N
MW456.39 g/mol
LogP5.61
Rot. Bonds5

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

2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 86577056) has the molecular formula C21H18F6N4O and a molecular weight of 456.39 g/mol. Its IUPAC name is 2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID86577056
Molecular FormulaC21H18F6N4O
Molecular Weight456.39 g/mol
Exact Mass456.14
IUPAC Name2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C)(C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6N4O/c1-3-19(2,13-5-4-6-14(9-13)20(22,23)24)18(32)30-16-10-15(21(25,26)27)7-8-17(16)31-12-28-11-29-31/h4-12H,3H2,1-2H3,(H,30,32)
InChIKeyCWUHBHMBLSSDEV-UHFFFAOYSA-N
XLogP5.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide (CID 86577056) is 2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide is CCC(C)(C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is CWUHBHMBLSSDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O/c1-3-19(2,13-5-4-6-14(9-13)20(22,23)24)18(32)30-16-10-15(21(25,26)27)7-8-17(16)31-12-28-11-29-31/h4-12H,3H2,1-2H3,(H,30,32).
What are the key properties of 2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide?
2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 456.39 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 86577056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).