N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide

C15H11ClF3N5O3 — CID 39020331

IUPACN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide
SMILESCCn1cc(C#N)c(=O)n(CC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C15H11ClF3N5O3/c1-2-23-6-8(4-20)13(26)24(14(23)27)7-11(25)22-12-10(16)3-9(5-21-12)15(17,18)19/h3,5-6H,2,7H2,1H3,(H,21,22,25)
InChIKeyUQMGMUBLIFCDKF-UHFFFAOYSA-N
MW401.73 g/mol
LogP1.61
Rot. Bonds4

About N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide (PubChem CID 39020331) has the molecular formula C15H11ClF3N5O3 and a molecular weight of 401.73 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide
PubChem CID39020331
Molecular FormulaC15H11ClF3N5O3
Molecular Weight401.73 g/mol
Exact Mass401.05
IUPAC NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide
SMILESCCn1cc(C#N)c(=O)n(CC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C15H11ClF3N5O3/c1-2-23-6-8(4-20)13(26)24(14(23)27)7-11(25)22-12-10(16)3-9(5-21-12)15(17,18)19/h3,5-6H,2,7H2,1H3,(H,21,22,25)
InChIKeyUQMGMUBLIFCDKF-UHFFFAOYSA-N
XLogP1.61
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide (CID 39020331) is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide is CCn1cc(C#N)c(=O)n(CC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1=O.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide?
The InChIKey is UQMGMUBLIFCDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N5O3/c1-2-23-6-8(4-20)13(26)24(14(23)27)7-11(25)22-12-10(16)3-9(5-21-12)15(17,18)19/h3,5-6H,2,7H2,1H3,(H,21,22,25).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide?
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide has a molecular weight of 401.73 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 39020331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).