6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one

C20H26F3NO3 — CID 147145738

IUPAC6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one
SMILESCC(C)c1ccc(CC(=O)CC2C(=O)OC(C)(C)CN2CC(F)(F)F)cc1
InChIInChI=1S/C20H26F3NO3/c1-13(2)15-7-5-14(6-8-15)9-16(25)10-17-18(26)27-19(3,4)11-24(17)12-20(21,22)23/h5-8,13,17H,9-12H2,1-4H3
InChIKeyBSZZEVCVYAILBW-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.88
Rot. Bonds6

About 6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one

6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one (PubChem CID 147145738) has the molecular formula C20H26F3NO3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one.

Molecular Properties

Compound Name6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one
PubChem CID147145738
Molecular FormulaC20H26F3NO3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one
SMILESCC(C)c1ccc(CC(=O)CC2C(=O)OC(C)(C)CN2CC(F)(F)F)cc1
InChIInChI=1S/C20H26F3NO3/c1-13(2)15-7-5-14(6-8-15)9-16(25)10-17-18(26)27-19(3,4)11-24(17)12-20(21,22)23/h5-8,13,17H,9-12H2,1-4H3
InChIKeyBSZZEVCVYAILBW-UHFFFAOYSA-N
XLogP3.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one?
The IUPAC name of 6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one (CID 147145738) is 6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one.
What is the SMILES notation for 6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one?
The canonical SMILES for 6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one is CC(C)c1ccc(CC(=O)CC2C(=O)OC(C)(C)CN2CC(F)(F)F)cc1.
What is the InChIKey of 6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one?
The InChIKey is BSZZEVCVYAILBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO3/c1-13(2)15-7-5-14(6-8-15)9-16(25)10-17-18(26)27-19(3,4)11-24(17)12-20(21,22)23/h5-8,13,17H,9-12H2,1-4H3.
What are the key properties of 6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one?
6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one has a molecular weight of 385.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[2-oxo-3-(4-propan-2-ylphenyl)propyl]-4-(2,2,2-trifluoroethyl)morpholin-2-one is sourced from PubChem (CID 147145738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).