N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide

C17H21F3N2O2 — CID 162441648

IUPACN-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCN(CCC1C=C(C#N)C(=O)C(C)(C)C1)C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C17H21F3N2O2/c1-15(2)9-11(8-12(10-21)13(15)23)4-7-22(3)14(24)16(5-6-16)17(18,19)20/h8,11H,4-7,9H2,1-3H3
InChIKeyRFCUVQCICULYLA-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.24
Rot. Bonds4

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

N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 162441648) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID162441648
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC NameN-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCN(CCC1C=C(C#N)C(=O)C(C)(C)C1)C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C17H21F3N2O2/c1-15(2)9-11(8-12(10-21)13(15)23)4-7-22(3)14(24)16(5-6-16)17(18,19)20/h8,11H,4-7,9H2,1-3H3
InChIKeyRFCUVQCICULYLA-UHFFFAOYSA-N
XLogP3.24
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.24
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]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 162441648) is N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide is CN(CCC1C=C(C#N)C(=O)C(C)(C)C1)C(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is RFCUVQCICULYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-15(2)9-11(8-12(10-21)13(15)23)4-7-22(3)14(24)16(5-6-16)17(18,19)20/h8,11H,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]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 3.24, 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]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 162441648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).