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

C19H14F6N4O — CID 53233718

IUPACN-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F6N4O/c1-11(12-3-2-4-13(7-12)18(20,21)22)17(30)28-15-8-14(19(23,24)25)5-6-16(15)29-10-26-9-27-29/h2-11H,1H3,(H,28,30)
InChIKeyNXXMPYQEZDOACT-UHFFFAOYSA-N
MW428.34 g/mol
LogP5.05
Rot. Bonds4

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

N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 53233718) has the molecular formula C19H14F6N4O and a molecular weight of 428.34 g/mol. Its IUPAC name is N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID53233718
Molecular FormulaC19H14F6N4O
Molecular Weight428.34 g/mol
Exact Mass428.11
IUPAC NameN-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H14F6N4O/c1-11(12-3-2-4-13(7-12)18(20,21)22)17(30)28-15-8-14(19(23,24)25)5-6-16(15)29-10-26-9-27-29/h2-11H,1H3,(H,28,30)
InChIKeyNXXMPYQEZDOACT-UHFFFAOYSA-N
XLogP5.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.34
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide (CID 53233718) is N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide is CC(C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is NXXMPYQEZDOACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N4O/c1-11(12-3-2-4-13(7-12)18(20,21)22)17(30)28-15-8-14(19(23,24)25)5-6-16(15)29-10-26-9-27-29/h2-11H,1H3,(H,28,30).
What are the key properties of N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide?
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 428.34 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 53233718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).