N-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide

C21H23F3N2O2 — CID 108968690

IUPACN-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide
SMILESCC(C)(C(=O)Nc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H23F3N2O2/c1-20(2,3)12-6-8-13(9-7-12)25-18(27)21(4,5)19(28)26-15-11-10-14(22)16(23)17(15)24/h6-11H,1-5H3,(H,25,27)(H,26,28)
InChIKeyGTCOMOBUSNKGOD-UHFFFAOYSA-N
MW392.42 g/mol
LogP5.00
Rot. Bonds4

About N-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide

N-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide (PubChem CID 108968690) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide
PubChem CID108968690
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC NameN-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide
SMILESCC(C)(C(=O)Nc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H23F3N2O2/c1-20(2,3)12-6-8-13(9-7-12)25-18(27)21(4,5)19(28)26-15-11-10-14(22)16(23)17(15)24/h6-11H,1-5H3,(H,25,27)(H,26,28)
InChIKeyGTCOMOBUSNKGOD-UHFFFAOYSA-N
XLogP5.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 55.00
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

N-(3,4-difluorophenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108970179
N-(2,4-difluorophenyl)-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
CID 108968827
N-(2-fluorophenyl)-2,2-dimethyl-N'-[4-(trifluoromethyl)phenyl]propanediamide
CID 108968722
N-(4-chlorophenyl)-N'-(2,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108969011
N,N'-bis(3,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108970184
N-(2-ethyl-6-methylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108968426
N'-(2-fluorophenyl)-2,2-dimethyl-N-phenylpropanediamide
CID 108967144
N-(4-tert-butylphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108968687
N-(3,4-difluorophenyl)-2,2-dimethyl-N'-(4-methylphenyl)propanediamide
CID 108967527
N-(2-tert-butylphenyl)-N'-(3,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108968655
N'-tert-butyl-N-(2,3,4-trifluorophenyl)oxamide
CID 108506939
4-benzamido-N-(2,3,4-trifluorophenyl)benzamide
CID 30705483

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide?
The IUPAC name of N-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide (CID 108968690) is N-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide is CC(C)(C(=O)Nc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of N-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide?
The InChIKey is GTCOMOBUSNKGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-20(2,3)12-6-8-13(9-7-12)25-18(27)21(4,5)19(28)26-15-11-10-14(22)16(23)17(15)24/h6-11H,1-5H3,(H,25,27)(H,26,28).
What are the key properties of N-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide?
N-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide has a molecular weight of 392.42 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide is sourced from PubChem (CID 108968690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).