3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide

C15H16ClF2N3O2 — CID 166024056

IUPAC3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide
SMILESN#CC1CCC(C(=O)Nc2cc(F)c(=O)n(CCF)c2)CC1Cl
InChIInChI=1S/C15H16ClF2N3O2/c16-12-5-9(1-2-10(12)7-19)14(22)20-11-6-13(18)15(23)21(8-11)4-3-17/h6,8-10,12H,1-5H2,(H,20,22)
InChIKeySSYZNTGFWKRWFP-UHFFFAOYSA-N
MW343.76 g/mol
LogP2.44
Rot. Bonds4

About 3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide

3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 166024056) has the molecular formula C15H16ClF2N3O2 and a molecular weight of 343.76 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide
PubChem CID166024056
Molecular FormulaC15H16ClF2N3O2
Molecular Weight343.76 g/mol
Exact Mass343.09
IUPAC Name3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide
SMILESN#CC1CCC(C(=O)Nc2cc(F)c(=O)n(CCF)c2)CC1Cl
InChIInChI=1S/C15H16ClF2N3O2/c16-12-5-9(1-2-10(12)7-19)14(22)20-11-6-13(18)15(23)21(8-11)4-3-17/h6,8-10,12H,1-5H2,(H,20,22)
InChIKeySSYZNTGFWKRWFP-UHFFFAOYSA-N
XLogP2.44
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.76
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide (CID 166024056) is 3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide is N#CC1CCC(C(=O)Nc2cc(F)c(=O)n(CCF)c2)CC1Cl.
What is the InChIKey of 3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is SSYZNTGFWKRWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2N3O2/c16-12-5-9(1-2-10(12)7-19)14(22)20-11-6-13(18)15(23)21(8-11)4-3-17/h6,8-10,12H,1-5H2,(H,20,22).
What are the key properties of 3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide?
3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 343.76 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 166024056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).