2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide

C13H22F3N5O4 — CID 141056472

IUPAC2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide
SMILESCCCNC(=O)N(C(=O)N(C)C)C(C(N)=O)(C(=O)NCC)C(F)(F)F
InChIInChI=1S/C13H22F3N5O4/c1-5-7-19-10(24)21(11(25)20(3)4)12(8(17)22,13(14,15)16)9(23)18-6-2/h5-7H2,1-4H3,(H2,17,22)(H,18,23)(H,19,24)
InChIKeyBQMQCARLJYQIBA-UHFFFAOYSA-N
MW369.34 g/mol
LogP0.01
Rot. Bonds6

About 2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide

2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide (PubChem CID 141056472) has the molecular formula C13H22F3N5O4 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide.

Molecular Properties

Compound Name2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide
PubChem CID141056472
Molecular FormulaC13H22F3N5O4
Molecular Weight369.34 g/mol
Exact Mass369.16
IUPAC Name2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide
SMILESCCCNC(=O)N(C(=O)N(C)C)C(C(N)=O)(C(=O)NCC)C(F)(F)F
InChIInChI=1S/C13H22F3N5O4/c1-5-7-19-10(24)21(11(25)20(3)4)12(8(17)22,13(14,15)16)9(23)18-6-2/h5-7H2,1-4H3,(H2,17,22)(H,18,23)(H,19,24)
InChIKeyBQMQCARLJYQIBA-UHFFFAOYSA-N
XLogP0.01
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide?
The IUPAC name of 2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide (CID 141056472) is 2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide.
What is the SMILES notation for 2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide?
The canonical SMILES for 2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide is CCCNC(=O)N(C(=O)N(C)C)C(C(N)=O)(C(=O)NCC)C(F)(F)F.
What is the InChIKey of 2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide?
The InChIKey is BQMQCARLJYQIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N5O4/c1-5-7-19-10(24)21(11(25)20(3)4)12(8(17)22,13(14,15)16)9(23)18-6-2/h5-7H2,1-4H3,(H2,17,22)(H,18,23)(H,19,24).
What are the key properties of 2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide?
2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide has a molecular weight of 369.34 g/mol, XLogP of 0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylcarbamoyl(propylcarbamoyl)amino]-N'-ethyl-2-(trifluoromethyl)propanediamide is sourced from PubChem (CID 141056472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).