2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C16H27F3N6O — CID 111500731

IUPAC2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NCCCn1nc(C)cc1C
InChIInChI=1S/C16H27F3N6O/c1-5-20-15(22-10-14(26)24(4)11-16(17,18)19)21-7-6-8-25-13(3)9-12(2)23-25/h9H,5-8,10-11H2,1-4H3,(H2,20,21,22)
InChIKeyKWSITHNVOPPWGD-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.47
Rot. Bonds8

About 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111500731) has the molecular formula C16H27F3N6O and a molecular weight of 376.43 g/mol. Its IUPAC name is 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111500731
Molecular FormulaC16H27F3N6O
Molecular Weight376.43 g/mol
Exact Mass376.22
IUPAC Name2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NCCCn1nc(C)cc1C
InChIInChI=1S/C16H27F3N6O/c1-5-20-15(22-10-14(26)24(4)11-16(17,18)19)21-7-6-8-25-13(3)9-12(2)23-25/h9H,5-8,10-11H2,1-4H3,(H2,20,21,22)
InChIKeyKWSITHNVOPPWGD-UHFFFAOYSA-N
XLogP1.47
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 111500731) is 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is CCN/C(=N\CC(=O)N(C)CC(F)(F)F)NCCCn1nc(C)cc1C.
What is the InChIKey of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KWSITHNVOPPWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N6O/c1-5-20-15(22-10-14(26)24(4)11-16(17,18)19)21-7-6-8-25-13(3)9-12(2)23-25/h9H,5-8,10-11H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 376.43 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111500731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).