N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide

C11H10ClF3N4O — CID 66545114

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N4O/c1-16-6-9(20)17-2-3-18-10-8(12)4-7(5-19-10)11(13,14)15/h4-5H,2-3,6H2,(H,17,20)(H,18,19)
InChIKeyNOBWAOZMYIULOW-UHFFFAOYSA-N
MW306.68 g/mol
LogP2.20
Rot. Bonds5

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide (PubChem CID 66545114) has the molecular formula C11H10ClF3N4O and a molecular weight of 306.68 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide
PubChem CID66545114
Molecular FormulaC11H10ClF3N4O
Molecular Weight306.68 g/mol
Exact Mass306.05
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N4O/c1-16-6-9(20)17-2-3-18-10-8(12)4-7(5-19-10)11(13,14)15/h4-5H,2-3,6H2,(H,17,20)(H,18,19)
InChIKeyNOBWAOZMYIULOW-UHFFFAOYSA-N
XLogP2.20
TPSA58.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.68
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide (CID 66545114) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide is [C-]#[N+]CC(=O)NCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide?
The InChIKey is NOBWAOZMYIULOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N4O/c1-16-6-9(20)17-2-3-18-10-8(12)4-7(5-19-10)11(13,14)15/h4-5H,2-3,6H2,(H,17,20)(H,18,19).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide has a molecular weight of 306.68 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-isocyanoacetamide is sourced from PubChem (CID 66545114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).