N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide

C17H22F2N2O2 — CID 162442234

IUPACN-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide
SMILESCN(CCC1C=C(C#N)C(=O)C(C)(C)C1)C(=O)C1CCC1(F)F
InChIInChI=1S/C17H22F2N2O2/c1-16(2)9-11(8-12(10-20)14(16)22)5-7-21(3)15(23)13-4-6-17(13,18)19/h8,11,13H,4-7,9H2,1-3H3
InChIKeyQYANMIOSBMKJGP-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.95
Rot. Bonds4

About N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide

N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide (PubChem CID 162442234) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide
PubChem CID162442234
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC NameN-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide
SMILESCN(CCC1C=C(C#N)C(=O)C(C)(C)C1)C(=O)C1CCC1(F)F
InChIInChI=1S/C17H22F2N2O2/c1-16(2)9-11(8-12(10-20)14(16)22)5-7-21(3)15(23)13-4-6-17(13,18)19/h8,11,13H,4-7,9H2,1-3H3
InChIKeyQYANMIOSBMKJGP-UHFFFAOYSA-N
XLogP2.95
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide (CID 162442234) is N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide is CN(CCC1C=C(C#N)C(=O)C(C)(C)C1)C(=O)C1CCC1(F)F.
What is the InChIKey of N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide?
The InChIKey is QYANMIOSBMKJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-16(2)9-11(8-12(10-20)14(16)22)5-7-21(3)15(23)13-4-6-17(13,18)19/h8,11,13H,4-7,9H2,1-3H3.
What are the key properties of N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide?
N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide has a molecular weight of 324.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 162442234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).