2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide

C18H18F3N3O2 — CID 108963741

IUPAC2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide
SMILESCC(C)(C(=O)NCc1ccncc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O2/c1-17(2,15(25)23-11-12-7-9-22-10-8-12)16(26)24-14-5-3-13(4-6-14)18(19,20)21/h3-10H,11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyARGGATWIPAZSHC-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.38
Rot. Bonds5

About 2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide

2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide (PubChem CID 108963741) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide
PubChem CID108963741
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide
SMILESCC(C)(C(=O)NCc1ccncc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O2/c1-17(2,15(25)23-11-12-7-9-22-10-8-12)16(26)24-14-5-3-13(4-6-14)18(19,20)21/h3-10H,11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyARGGATWIPAZSHC-UHFFFAOYSA-N
XLogP3.38
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-phenyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963689
N-[4-(dimethylamino)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963751
2,2-dimethyl-N-(4-phenoxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963759
2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963735
2,2-dimethyl-N-(4-piperidin-1-ylphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963754
N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963762
N-(2,6-difluorophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963792
2,2-dimethyl-N-[(4-methylphenyl)methyl]-N'-(pyridin-4-ylmethyl)propanediamide
CID 108961964
2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 82821771
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963768
5-(pyridin-4-ylmethylamino)-N-[4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxamide
CID 44564727

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of 2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide (CID 108963741) is 2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for 2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for 2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide is CC(C)(C(=O)NCc1ccncc1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is ARGGATWIPAZSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c1-17(2,15(25)23-11-12-7-9-22-10-8-12)16(26)24-14-5-3-13(4-6-14)18(19,20)21/h3-10H,11H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide?
2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 365.36 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 108963741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).