2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide

C23H23F3N4O2 — CID 166332918

IUPAC2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide
SMILESCc1ccc(C(=O)CCc2cn(C(C)C(=O)NC(C)c3cc(F)c(F)c(F)c3)nn2)cc1
InChIInChI=1S/C23H23F3N4O2/c1-13-4-6-16(7-5-13)21(31)9-8-18-12-30(29-28-18)15(3)23(32)27-14(2)17-10-19(24)22(26)20(25)11-17/h4-7,10-12,14-15H,8-9H2,1-3H3,(H,27,32)
InChIKeyUSHSIXXPUHTHKN-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.26
Rot. Bonds8

About 2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide

2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide (PubChem CID 166332918) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide
PubChem CID166332918
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide
SMILESCc1ccc(C(=O)CCc2cn(C(C)C(=O)NC(C)c3cc(F)c(F)c(F)c3)nn2)cc1
InChIInChI=1S/C23H23F3N4O2/c1-13-4-6-16(7-5-13)21(31)9-8-18-12-30(29-28-18)15(3)23(32)27-14(2)17-10-19(24)22(26)20(25)11-17/h4-7,10-12,14-15H,8-9H2,1-3H3,(H,27,32)
InChIKeyUSHSIXXPUHTHKN-UHFFFAOYSA-N
XLogP4.26
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide?
The IUPAC name of 2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide (CID 166332918) is 2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide.
What is the SMILES notation for 2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide?
The canonical SMILES for 2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide is Cc1ccc(C(=O)CCc2cn(C(C)C(=O)NC(C)c3cc(F)c(F)c(F)c3)nn2)cc1.
What is the InChIKey of 2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide?
The InChIKey is USHSIXXPUHTHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-13-4-6-16(7-5-13)21(31)9-8-18-12-30(29-28-18)15(3)23(32)27-14(2)17-10-19(24)22(26)20(25)11-17/h4-7,10-12,14-15H,8-9H2,1-3H3,(H,27,32).
What are the key properties of 2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide?
2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide has a molecular weight of 444.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-methylphenyl)-3-oxopropyl]triazol-1-yl]-N-[1-(3,4,5-trifluorophenyl)ethyl]propanamide is sourced from PubChem (CID 166332918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).