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

C19H26F2N2O2 — CID 162442113

IUPACN-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCN(CC[C@@H]1C=C(C#N)C(=O)C(C)(C)C1)C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C19H26F2N2O2/c1-18(2)11-13(10-15(12-22)16(18)24)6-9-23(3)17(25)14-4-7-19(20,21)8-5-14/h10,13-14H,4-9,11H2,1-3H3/t13-/m1/s1
InChIKeyZEESVXBTTLHSQH-CYBMUJFWSA-N
MW352.43 g/mol
LogP3.73
Rot. Bonds4

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

N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide (PubChem CID 162442113) has the molecular formula C19H26F2N2O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
PubChem CID162442113
Molecular FormulaC19H26F2N2O2
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC NameN-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCN(CC[C@@H]1C=C(C#N)C(=O)C(C)(C)C1)C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C19H26F2N2O2/c1-18(2)11-13(10-15(12-22)16(18)24)6-9-23(3)17(25)14-4-7-19(20,21)8-5-14/h10,13-14H,4-9,11H2,1-3H3/t13-/m1/s1
InChIKeyZEESVXBTTLHSQH-CYBMUJFWSA-N
XLogP3.73
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide (CID 162442113) is N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide is CN(CC[C@@H]1C=C(C#N)C(=O)C(C)(C)C1)C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
The InChIKey is ZEESVXBTTLHSQH-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26F2N2O2/c1-18(2)11-13(10-15(12-22)16(18)24)6-9-23(3)17(25)14-4-7-19(20,21)8-5-14/h10,13-14H,4-9,11H2,1-3H3/t13-/m1/s1.
What are the key properties of N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide has a molecular weight of 352.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 162442113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).