N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide

C17H15F3N2O2 — CID 108946029

IUPACN'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide
SMILESCC(NC(=O)CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C17H15F3N2O2/c1-10(11-5-3-2-4-6-11)21-14(23)9-15(24)22-13-8-7-12(18)16(19)17(13)20/h2-8,10H,9H2,1H3,(H,21,23)(H,22,24)
InChIKeySYMIIIPTQJKWQD-UHFFFAOYSA-N
MW336.31 g/mol
LogP3.31
Rot. Bonds5

About N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide

N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide (PubChem CID 108946029) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide
PubChem CID108946029
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC NameN'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide
SMILESCC(NC(=O)CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C17H15F3N2O2/c1-10(11-5-3-2-4-6-11)21-14(23)9-15(24)22-13-8-7-12(18)16(19)17(13)20/h2-8,10H,9H2,1H3,(H,21,23)(H,22,24)
InChIKeySYMIIIPTQJKWQD-UHFFFAOYSA-N
XLogP3.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2120375
N'-(2-propan-2-yloxyphenyl)-N-(2,3,4-trifluorophenyl)propanediamide
CID 108955874
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197681
2-N-(1-phenylethyl)-4-N-(2,3,4-trifluorophenyl)pyridine-2,4-dicarboxamide
CID 109086163
N-(2-methoxyphenyl)-N'-(1-phenylethyl)propanediamide
CID 108945965
N-[4-(diethylamino)-2-methylphenyl]-N'-(1-phenylethyl)propanediamide
CID 108946023
methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8709925
methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197703
2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2R)-2-phenylpropyl]acetamide
CID 9197701
2-[[(4-chlorophenyl)-phenylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 4858348
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953
4-(1-phenylethylamino)-N-(2,3,4-trifluorophenyl)pyridine-2-carboxamide
CID 109210872

Frequently Asked Questions

What is the IUPAC name of N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide?
The IUPAC name of N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide (CID 108946029) is N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide.
What is the SMILES notation for N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide?
The canonical SMILES for N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide is CC(NC(=O)CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1.
What is the InChIKey of N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide?
The InChIKey is SYMIIIPTQJKWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c1-10(11-5-3-2-4-6-11)21-14(23)9-15(24)22-13-8-7-12(18)16(19)17(13)20/h2-8,10H,9H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide?
N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide has a molecular weight of 336.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide is sourced from PubChem (CID 108946029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).