2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide

C15H17ClF3N3O2 — CID 139851829

IUPAC2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide
SMILESC#CC(C)(NC(=O)C(C)Oc1ncnc(C(F)(F)F)c1Cl)C(C)C
InChIInChI=1S/C15H17ClF3N3O2/c1-6-14(5,8(2)3)22-12(23)9(4)24-13-10(16)11(15(17,18)19)20-7-21-13/h1,7-9H,2-5H3,(H,22,23)
InChIKeyGFQMHWMEWUYDSY-UHFFFAOYSA-N
MW363.77 g/mol
LogP3.08
Rot. Bonds5

About 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide

2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide (PubChem CID 139851829) has the molecular formula C15H17ClF3N3O2 and a molecular weight of 363.77 g/mol. Its IUPAC name is 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide.

Molecular Properties

Compound Name2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide
PubChem CID139851829
Molecular FormulaC15H17ClF3N3O2
Molecular Weight363.77 g/mol
Exact Mass363.10
IUPAC Name2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide
SMILESC#CC(C)(NC(=O)C(C)Oc1ncnc(C(F)(F)F)c1Cl)C(C)C
InChIInChI=1S/C15H17ClF3N3O2/c1-6-14(5,8(2)3)22-12(23)9(4)24-13-10(16)11(15(17,18)19)20-7-21-13/h1,7-9H,2-5H3,(H,22,23)
InChIKeyGFQMHWMEWUYDSY-UHFFFAOYSA-N
XLogP3.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide?
The IUPAC name of 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide (CID 139851829) is 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide.
What is the SMILES notation for 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide?
The canonical SMILES for 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide is C#CC(C)(NC(=O)C(C)Oc1ncnc(C(F)(F)F)c1Cl)C(C)C.
What is the InChIKey of 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide?
The InChIKey is GFQMHWMEWUYDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N3O2/c1-6-14(5,8(2)3)22-12(23)9(4)24-13-10(16)11(15(17,18)19)20-7-21-13/h1,7-9H,2-5H3,(H,22,23).
What are the key properties of 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide?
2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide has a molecular weight of 363.77 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxy-N-(3,4-dimethylpent-1-yn-3-yl)propanamide is sourced from PubChem (CID 139851829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).