(4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one

C21H21F3N2O2 — CID 16745554

IUPAC(4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
SMILESCC(=O)[C@@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O2/c1-13-18(14(2)27)19(16-9-6-10-17(11-16)21(22,23)24)25-20(28)26(13)12-15-7-4-3-5-8-15/h3-11,13,18-19H,12H2,1-2H3,(H,25,28)/t13-,18+,19+/m1/s1
InChIKeyAHCWZEKNBFRKFE-VMDGZTHMSA-N
MW390.41 g/mol
LogP4.57
Rot. Bonds4

About (4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one

(4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one (PubChem CID 16745554) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is (4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
PubChem CID16745554
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name(4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
SMILESCC(=O)[C@@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O2/c1-13-18(14(2)27)19(16-9-6-10-17(11-16)21(22,23)24)25-20(28)26(13)12-15-7-4-3-5-8-15/h3-11,13,18-19H,12H2,1-2H3,(H,25,28)/t13-,18+,19+/m1/s1
InChIKeyAHCWZEKNBFRKFE-VMDGZTHMSA-N
XLogP4.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The IUPAC name of (4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one (CID 16745554) is (4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The canonical SMILES for (4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one is CC(=O)[C@@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The InChIKey is AHCWZEKNBFRKFE-VMDGZTHMSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-13-18(14(2)27)19(16-9-6-10-17(11-16)21(22,23)24)25-20(28)26(13)12-15-7-4-3-5-8-15/h3-11,13,18-19H,12H2,1-2H3,(H,25,28)/t13-,18+,19+/m1/s1.
What are the key properties of (4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
(4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one has a molecular weight of 390.41 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-5-acetyl-1-benzyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 16745554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).