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

C17H22F2N2O2 — CID 162441853

IUPACN-[2-[(1S)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide
SMILESCC1C(C(=O)N(C)CC[C@H]2C=C(C#N)C(=O)C(C)(C)C2)C1(F)F
InChIInChI=1S/C17H22F2N2O2/c1-10-13(17(10,18)19)15(23)21(4)6-5-11-7-12(9-20)14(22)16(2,3)8-11/h7,10-11,13H,5-6,8H2,1-4H3/t10?,11-,13?/m0/s1
InChIKeySHIUPIAMJKCGCA-AKJDGMEZSA-N
MW324.37 g/mol
LogP2.80
Rot. Bonds4

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

N-[2-[(1S)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide (PubChem CID 162441853) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is N-[2-[(1S)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide
PubChem CID162441853
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC NameN-[2-[(1S)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide
SMILESCC1C(C(=O)N(C)CC[C@H]2C=C(C#N)C(=O)C(C)(C)C2)C1(F)F
InChIInChI=1S/C17H22F2N2O2/c1-10-13(17(10,18)19)15(23)21(4)6-5-11-7-12(9-20)14(22)16(2,3)8-11/h7,10-11,13H,5-6,8H2,1-4H3/t10?,11-,13?/m0/s1
InChIKeySHIUPIAMJKCGCA-AKJDGMEZSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide?
The IUPAC name of N-[2-[(1S)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide (CID 162441853) is N-[2-[(1S)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[(1S)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[(1S)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide is CC1C(C(=O)N(C)CC[C@H]2C=C(C#N)C(=O)C(C)(C)C2)C1(F)F.
What is the InChIKey of N-[2-[(1S)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide?
The InChIKey is SHIUPIAMJKCGCA-AKJDGMEZSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-10-13(17(10,18)19)15(23)21(4)6-5-11-7-12(9-20)14(22)16(2,3)8-11/h7,10-11,13H,5-6,8H2,1-4H3/t10?,11-,13?/m0/s1.
What are the key properties of N-[2-[(1S)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide?
N-[2-[(1S)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 324.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 162441853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).