N-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide

C23H28F6N2O2 — CID 16763923

IUPACN-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide
SMILESCC(C)CNC1=C(C(NC(=O)Cc2ccccc2)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C1
InChIInChI=1S/C23H28F6N2O2/c1-14(2)13-30-16-11-20(3,4)12-17(32)19(16)21(22(24,25)26,23(27,28)29)31-18(33)10-15-8-6-5-7-9-15/h5-9,14,30H,10-13H2,1-4H3,(H,31,33)
InChIKeyNIGUDJBZLJFHCY-UHFFFAOYSA-N
MW478.48 g/mol
LogP5.10
Rot. Bonds7

About N-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide

N-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide (PubChem CID 16763923) has the molecular formula C23H28F6N2O2 and a molecular weight of 478.48 g/mol. Its IUPAC name is N-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide
PubChem CID16763923
Molecular FormulaC23H28F6N2O2
Molecular Weight478.48 g/mol
Exact Mass478.21
IUPAC NameN-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide
SMILESCC(C)CNC1=C(C(NC(=O)Cc2ccccc2)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C1
InChIInChI=1S/C23H28F6N2O2/c1-14(2)13-30-16-11-20(3,4)12-17(32)19(16)21(22(24,25)26,23(27,28)29)31-18(33)10-15-8-6-5-7-9-15/h5-9,14,30H,10-13H2,1-4H3,(H,31,33)
InChIKeyNIGUDJBZLJFHCY-UHFFFAOYSA-N
XLogP5.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide?
The IUPAC name of N-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide (CID 16763923) is N-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide is CC(C)CNC1=C(C(NC(=O)Cc2ccccc2)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C1.
What is the InChIKey of N-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide?
The InChIKey is NIGUDJBZLJFHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F6N2O2/c1-14(2)13-30-16-11-20(3,4)12-17(32)19(16)21(22(24,25)26,23(27,28)29)31-18(33)10-15-8-6-5-7-9-15/h5-9,14,30H,10-13H2,1-4H3,(H,31,33).
What are the key properties of N-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide?
N-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide has a molecular weight of 478.48 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4,4-dimethyl-2-(2-methylpropylamino)-6-oxocyclohexen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 16763923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).