2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide

C14H12ClF3N4O2 — CID 7629038

IUPAC2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C14H12ClF3N4O2/c15-11-7-10(14(16,17)18)8-22(13(11)24)9-12(23)21(5-1-3-19)6-2-4-20/h7-8H,1-2,5-6,9H2
InChIKeyMHDQVQAHUAHVCX-UHFFFAOYSA-N
MW360.72 g/mol
LogP2.18
Rot. Bonds6

About 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide

2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide (PubChem CID 7629038) has the molecular formula C14H12ClF3N4O2 and a molecular weight of 360.72 g/mol. Its IUPAC name is 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide
PubChem CID7629038
Molecular FormulaC14H12ClF3N4O2
Molecular Weight360.72 g/mol
Exact Mass360.06
IUPAC Name2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C14H12ClF3N4O2/c15-11-7-10(14(16,17)18)8-22(13(11)24)9-12(23)21(5-1-3-19)6-2-4-20/h7-8H,1-2,5-6,9H2
InChIKeyMHDQVQAHUAHVCX-UHFFFAOYSA-N
XLogP2.18
TPSA89.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide?
The IUPAC name of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide (CID 7629038) is 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide is N#CCCN(CCC#N)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O.
What is the InChIKey of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide?
The InChIKey is MHDQVQAHUAHVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O2/c15-11-7-10(14(16,17)18)8-22(13(11)24)9-12(23)21(5-1-3-19)6-2-4-20/h7-8H,1-2,5-6,9H2.
What are the key properties of 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide?
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide has a molecular weight of 360.72 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N,N-bis(2-cyanoethyl)acetamide is sourced from PubChem (CID 7629038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).